1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate

C82H109N9O13 — CID 158976624

IUPAC1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1.CC1CCCCC1N1CCC2(CC1)OC(=O)Nc1ccccc12.COCCN1C(=O)OC2(CCN(C3CCCCCC3)CC2)c2ccccc21.O=C1Nc2ccccc2C2(CCN(C3CCC4(CC3)OCCO4)CC2)O1
InChIInChI=1S/C22H32N2O3.C21H25N3O4.C20H26N2O4.C19H26N2O2/c1-26-17-16-24-20-11-7-6-10-19(20)22(27-21(24)25)12-14-23(15-13-22)18-8-4-2-3-5-9-18;1-2-15-27-20(26)24-11-7-16(8-12-24)23-13-9-21(10-14-23)17-5-3-4-6-18(17)22-19(25)28-21;23-18-21-17-4-2-1-3-16(17)19(26-18)9-11-22(12-10-19)15-5-7-20(8-6-15)24-13-14-25-20;1-14-6-2-5-9-17(14)21-12-10-19(11-13-21)15-7-3-4-8-16(15)20-18(22)23-19/h6-7,10-11,18H,2-5,8-9,12-17H2,1H3;1,3-6,16H,7-15H2,(H,22,25);1-4,15H,5-14H2,(H,21,23);3-4,7-8,14,17H,2,5-6,9-13H2,1H3,(H,20,22)
InChIKeyJOLYRLDEABTVPW-UHFFFAOYSA-N
MW1428.82 g/mol
LogP14.42
Rot. Bonds8

About 1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate

1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate (PubChem CID 158976624) has the molecular formula C82H109N9O13 and a molecular weight of 1428.82 g/mol. Its IUPAC name is 1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
PubChem CID158976624
Molecular FormulaC82H109N9O13
Molecular Weight1428.82 g/mol
Exact Mass1427.81
IUPAC Name1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1.CC1CCCCC1N1CCC2(CC1)OC(=O)Nc1ccccc12.COCCN1C(=O)OC2(CCN(C3CCCCCC3)CC2)c2ccccc21.O=C1Nc2ccccc2C2(CCN(C3CCC4(CC3)OCCO4)CC2)O1
InChIInChI=1S/C22H32N2O3.C21H25N3O4.C20H26N2O4.C19H26N2O2/c1-26-17-16-24-20-11-7-6-10-19(20)22(27-21(24)25)12-14-23(15-13-22)18-8-4-2-3-5-9-18;1-2-15-27-20(26)24-11-7-16(8-12-24)23-13-9-21(10-14-23)17-5-3-4-6-18(17)22-19(25)28-21;23-18-21-17-4-2-1-3-16(17)19(26-18)9-11-22(12-10-19)15-5-7-20(8-6-15)24-13-14-25-20;1-14-6-2-5-9-17(14)21-12-10-19(11-13-21)15-7-3-4-8-16(15)20-18(22)23-19/h6-7,10-11,18H,2-5,8-9,12-17H2,1H3;1,3-6,16H,7-15H2,(H,22,25);1-4,15H,5-14H2,(H,21,23);3-4,7-8,14,17H,2,5-6,9-13H2,1H3,(H,20,22)
InChIKeyJOLYRLDEABTVPW-UHFFFAOYSA-N
XLogP14.42
TPSA214.72 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.82
LogP ≤ 514.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 160743049
propyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59258498
4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylic acid
CID 68577908
[3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
CID 143117182
benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate
CID 134794145
but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59433883
N-methyl-2-oxo-N-(2-piperidin-1-ylethyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide
CID 44579550
ethyl 4-[1-(piperidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433227
ethane;1'-methylspiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 176678113
1'-[[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 143123009
[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
CID 58977070
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780

Frequently Asked Questions

What is the IUPAC name of 1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
The IUPAC name of 1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate (CID 158976624) is 1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate.
What is the SMILES notation for 1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
The canonical SMILES for 1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate is C#CCOC(=O)N1CCC(N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1.CC1CCCCC1N1CCC2(CC1)OC(=O)Nc1ccccc12.COCCN1C(=O)OC2(CCN(C3CCCCCC3)CC2)c2ccccc21.O=C1Nc2ccccc2C2(CCN(C3CCC4(CC3)OCCO4)CC2)O1.
What is the InChIKey of 1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
The InChIKey is JOLYRLDEABTVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3.C21H25N3O4.C20H26N2O4.C19H26N2O2/c1-26-17-16-24-20-11-7-6-10-19(20)22(27-21(24)25)12-14-23(15-13-22)18-8-4-2-3-5-9-18;1-2-15-27-20(26)24-11-7-16(8-12-24)23-13-9-21(10-14-23)17-5-3-4-6-18(17)22-19(25)28-21;23-18-21-17-4-2-1-3-16(17)19(26-18)9-11-22(12-10-19)15-5-7-20(8-6-15)24-13-14-25-20;1-14-6-2-5-9-17(14)21-12-10-19(11-13-21)15-7-3-4-8-16(15)20-18(22)23-19/h6-7,10-11,18H,2-5,8-9,12-17H2,1H3;1,3-6,16H,7-15H2,(H,22,25);1-4,15H,5-14H2,(H,21,23);3-4,7-8,14,17H,2,5-6,9-13H2,1H3,(H,20,22).
What are the key properties of 1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate?
1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate has a molecular weight of 1428.82 g/mol, XLogP of 14.42, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cycloheptyl-1-(2-methoxyethyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(1,4-dioxaspiro[4.5]decan-8-yl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1'-(2-methylcyclohexyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate is sourced from PubChem (CID 158976624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).