tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine

C39H57ClN4O4 — CID 158116706

IUPACtert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(C(=O)c3ccc4c(c3)[C@H](NC(=O)c3ccccc3Cl)CC4)C2)CC1.CCN(C(C)C)C(C)C
InChIInChI=1S/C31H38ClN3O4.C8H19N/c1-30(2,3)39-29(38)34-17-14-31(15-18-34)13-6-16-35(20-31)28(37)22-10-9-21-11-12-26(24(21)19-22)33-27(36)23-7-4-5-8-25(23)32;1-6-9(7(2)3)8(4)5/h4-5,7-10,19,26H,6,11-18,20H2,1-3H3,(H,33,36);7-8H,6H2,1-5H3/t26-;/m1./s1
InChIKeyFRCFCJOTXKMKGF-UFTMZEDQSA-N
MW681.36 g/mol
LogP8.14
Rot. Bonds6

About tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine

tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 158116706) has the molecular formula C39H57ClN4O4 and a molecular weight of 681.36 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
PubChem CID158116706
Molecular FormulaC39H57ClN4O4
Molecular Weight681.36 g/mol
Exact Mass680.41
IUPAC Nametert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(C(=O)c3ccc4c(c3)[C@H](NC(=O)c3ccccc3Cl)CC4)C2)CC1.CCN(C(C)C)C(C)C
InChIInChI=1S/C31H38ClN3O4.C8H19N/c1-30(2,3)39-29(38)34-17-14-31(15-18-34)13-6-16-35(20-31)28(37)22-10-9-21-11-12-26(24(21)19-22)33-27(36)23-7-4-5-8-25(23)32;1-6-9(7(2)3)8(4)5/h4-5,7-10,19,26H,6,11-18,20H2,1-3H3,(H,33,36);7-8H,6H2,1-5H3/t26-;/m1./s1
InChIKeyFRCFCJOTXKMKGF-UFTMZEDQSA-N
XLogP8.14
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.36
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine with MolForge

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Related Compounds

2,3-dichloro-N-[6-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 46935840
2-chloro-N-[(1S)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 46936088
2-chloro-N-[6-[8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66700742
2-chloro-N-[6-[8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66701052
2-chloro-N-[6-[8-[(2,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66700855
2-chloro-N-[(1R)-6-(7-pyridin-4-yl-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 59505289
2-chloro-N-[6-[3-(2,4-difluorobenzoyl)-3,9-diazaspiro[5.5]undecane-9-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66700856
2-chloro-N-[6-(2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-fluorobenzamide
CID 59505395
2-chloro-6-fluoro-N-[6-[8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66700820
2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66701195
2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide
CID 67546311
2-chloro-N-[6-[8-[(2-chloro-4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-6-fluorobenzamide
CID 46935934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine?
The IUPAC name of tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine (CID 158116706) is tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine?
The canonical SMILES for tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine is CC(C)(C)OC(=O)N1CCC2(CCCN(C(=O)c3ccc4c(c3)[C@H](NC(=O)c3ccccc3Cl)CC4)C2)CC1.CCN(C(C)C)C(C)C.
What is the InChIKey of tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine?
The InChIKey is FRCFCJOTXKMKGF-UFTMZEDQSA-N. The full InChI is InChI=1S/C31H38ClN3O4.C8H19N/c1-30(2,3)39-29(38)34-17-14-31(15-18-34)13-6-16-35(20-31)28(37)22-10-9-21-11-12-26(24(21)19-22)33-27(36)23-7-4-5-8-25(23)32;1-6-9(7(2)3)8(4)5/h4-5,7-10,19,26H,6,11-18,20H2,1-3H3,(H,33,36);7-8H,6H2,1-5H3/t26-;/m1./s1.
What are the key properties of tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine?
tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine has a molecular weight of 681.36 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 158116706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).