dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate

C84H136B2Cl3N9O8 — CID 160723746

IUPACdichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate
SMILESC.C.C.C.C.C#CCOC(=O)Cl.CB(O)N1CCC(=O)CC1.CCC(CC)NC(=O)C1=CC2(CCN(C3CCN(B(C)O)CC3)CC2)c2ccccc21.CCC(CC)NC(=O)C1=CC2(CCN(C3CCNCC3)CC2)c2ccccc21.CCC(CC)NC(=O)C1=CC2(CCNCC2)c2ccccc21.ClCCl
InChIInChI=1S/C25H38BN3O2.C24H35N3O.C19H26N2O.C6H12BNO2.C4H3ClO2.CH2Cl2.5CH4/c1-4-19(5-2)27-24(30)22-18-25(23-9-7-6-8-21(22)23)12-16-28(17-13-25)20-10-14-29(15-11-20)26(3)31;1-3-18(4-2)26-23(28)21-17-24(22-8-6-5-7-20(21)22)11-15-27(16-12-24)19-9-13-25-14-10-19;1-3-14(4-2)21-18(22)16-13-19(9-11-20-12-10-19)17-8-6-5-7-15(16)17;1-7(10)8-4-2-6(9)3-5-8;1-2-3-7-4(5)6;2-1-3;;;;;/h6-9,18-20,31H,4-5,10-17H2,1-3H3,(H,27,30);5-8,17-19,25H,3-4,9-16H2,1-2H3,(H,26,28);5-8,13-14,20H,3-4,9-12H2,1-2H3,(H,21,22);10H,2-5H2,1H3;1H,3H2;1H2;5*1H4
InChIKeyRTKXTBXOTKZZSZ-UHFFFAOYSA-N
MW1528.05 g/mol
LogP15.14
Rot. Bonds17

About dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate

dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate (PubChem CID 160723746) has the molecular formula C84H136B2Cl3N9O8 and a molecular weight of 1528.05 g/mol. Its IUPAC name is dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate.

Molecular Properties

Compound Namedichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate
PubChem CID160723746
Molecular FormulaC84H136B2Cl3N9O8
Molecular Weight1528.05 g/mol
Exact Mass1525.98
IUPAC Namedichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate
SMILESC.C.C.C.C.C#CCOC(=O)Cl.CB(O)N1CCC(=O)CC1.CCC(CC)NC(=O)C1=CC2(CCN(C3CCN(B(C)O)CC3)CC2)c2ccccc21.CCC(CC)NC(=O)C1=CC2(CCN(C3CCNCC3)CC2)c2ccccc21.CCC(CC)NC(=O)C1=CC2(CCNCC2)c2ccccc21.ClCCl
InChIInChI=1S/C25H38BN3O2.C24H35N3O.C19H26N2O.C6H12BNO2.C4H3ClO2.CH2Cl2.5CH4/c1-4-19(5-2)27-24(30)22-18-25(23-9-7-6-8-21(22)23)12-16-28(17-13-25)20-10-14-29(15-11-20)26(3)31;1-3-18(4-2)26-23(28)21-17-24(22-8-6-5-7-20(21)22)11-15-27(16-12-24)19-9-13-25-14-10-19;1-3-14(4-2)21-18(22)16-13-19(9-11-20-12-10-19)17-8-6-5-7-15(16)17;1-7(10)8-4-2-6(9)3-5-8;1-2-3-7-4(5)6;2-1-3;;;;;/h6-9,18-20,31H,4-5,10-17H2,1-3H3,(H,27,30);5-8,17-19,25H,3-4,9-16H2,1-2H3,(H,26,28);5-8,13-14,20H,3-4,9-12H2,1-2H3,(H,21,22);10H,2-5H2,1H3;1H,3H2;1H2;5*1H4
InChIKeyRTKXTBXOTKZZSZ-UHFFFAOYSA-N
XLogP15.14
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001528.05
LogP ≤ 515.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate with MolForge

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Related Compounds

tert-butyl 4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 68681436
1'-[1-(2-methylpropanoyl)piperidin-4-yl]-N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide
CID 25012166
1'-[1-(dimethylcarbamoyl)piperidin-4-yl]-N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;molecular hydrogen
CID 157252350
tert-butyl 3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-carboxylate
CID 59600632
(4R)-4-methyl-1-spiro[indene-3,4'-piperidine]-1-ylhexan-1-one
CID 143604165
molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 160743049
N-(4-anilinophenyl)spiro[indene-3,4'-piperidine]-1-carboxamide
CID 97449030
methyl-(4-piperazin-1-ylpiperidin-1-yl)borinic acid
CID 156684362
ethyl 2,8-diazaspiro[4.5]decane-2-carboxylate;ethyl 8-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate;methane;spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 159394805
lithium;1-benzylpiperidin-4-one;1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one;2-bromobenzoic acid;butane;1-chloroethyl carbonochloridate;ethyl 4-oxopiperidine-1-carboxylate;ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate;spiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride
CID 158311226
(1S,2S)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 133116592
1'-[(1R,4R)-2-bicyclo[2.2.1]heptanyl]-N,N-dimethylspiro[indene-3,4'-piperidine]-1-carboxamide
CID 59600603

Frequently Asked Questions

What is the IUPAC name of dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate?
The IUPAC name of dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate (CID 160723746) is dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate.
What is the SMILES notation for dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate?
The canonical SMILES for dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate is C.C.C.C.C.C#CCOC(=O)Cl.CB(O)N1CCC(=O)CC1.CCC(CC)NC(=O)C1=CC2(CCN(C3CCN(B(C)O)CC3)CC2)c2ccccc21.CCC(CC)NC(=O)C1=CC2(CCN(C3CCNCC3)CC2)c2ccccc21.CCC(CC)NC(=O)C1=CC2(CCNCC2)c2ccccc21.ClCCl.
What is the InChIKey of dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate?
The InChIKey is RTKXTBXOTKZZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38BN3O2.C24H35N3O.C19H26N2O.C6H12BNO2.C4H3ClO2.CH2Cl2.5CH4/c1-4-19(5-2)27-24(30)22-18-25(23-9-7-6-8-21(22)23)12-16-28(17-13-25)20-10-14-29(15-11-20)26(3)31;1-3-18(4-2)26-23(28)21-17-24(22-8-6-5-7-20(21)22)11-15-27(16-12-24)19-9-13-25-14-10-19;1-3-14(4-2)21-18(22)16-13-19(9-11-20-12-10-19)17-8-6-5-7-15(16)17;1-7(10)8-4-2-6(9)3-5-8;1-2-3-7-4(5)6;2-1-3;;;;;/h6-9,18-20,31H,4-5,10-17H2,1-3H3,(H,27,30);5-8,17-19,25H,3-4,9-16H2,1-2H3,(H,26,28);5-8,13-14,20H,3-4,9-12H2,1-2H3,(H,21,22);10H,2-5H2,1H3;1H,3H2;1H2;5*1H4.
What are the key properties of dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate?
dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate has a molecular weight of 1528.05 g/mol, XLogP of 15.14, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;methyl-[4-[3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-yl]piperidin-1-yl]borinic acid;N-pentan-3-yl-1'-piperidin-4-ylspiro[indene-3,4'-piperidine]-1-carboxamide;N-pentan-3-ylspiro[indene-3,4'-piperidine]-1-carboxamide;prop-2-ynyl carbonochloridate is sourced from PubChem (CID 160723746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).