2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide

C27H31ClN4O5 — CID 140534844

IUPAC2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(C(=O)NC2CCCCC2)c2cccnc2)O1
InChIInChI=1S/C27H31ClN4O5/c28-21-9-8-20-19(12-14-30-16-27(20)36-22(33)10-11-23(34)37-27)25(21)32-24(17-5-4-13-29-15-17)26(35)31-18-6-2-1-3-7-18/h4-5,8-9,13,15,18,24,30,32H,1-3,6-7,10-12,14,16H2,(H,31,35)
InChIKeyDLDGRMIWPFKIBA-UHFFFAOYSA-N
MW527.02 g/mol
LogP3.52
Rot. Bonds5

About 2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide

2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide (PubChem CID 140534844) has the molecular formula C27H31ClN4O5 and a molecular weight of 527.02 g/mol. Its IUPAC name is 2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
PubChem CID140534844
Molecular FormulaC27H31ClN4O5
Molecular Weight527.02 g/mol
Exact Mass526.20
IUPAC Name2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(C(=O)NC2CCCCC2)c2cccnc2)O1
InChIInChI=1S/C27H31ClN4O5/c28-21-9-8-20-19(12-14-30-16-27(20)36-22(33)10-11-23(34)37-27)25(21)32-24(17-5-4-13-29-15-17)26(35)31-18-6-2-1-3-7-18/h4-5,8-9,13,15,18,24,30,32H,1-3,6-7,10-12,14,16H2,(H,31,35)
InChIKeyDLDGRMIWPFKIBA-UHFFFAOYSA-N
XLogP3.52
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.02
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide with MolForge

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Launch Full Analysis

Related Compounds

8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140570431
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-cyclohexylbenzamide
CID 140534851
(2R)-2-(cyclopentylamino)-2-pyridin-3-ylacetic acid
CID 93412375
3-(cyclohexylamino)-3-oxo-2-pyridin-3-ylpropanoic acid
CID 91593351
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 140534838
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-hexan-2-ylbenzamide
CID 140534825
4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]-N-cyclohexylpiperidine-1-carboxamide
CID 56682756
2-chloro-N-cyclopropyl-2-pyridin-3-ylacetamide
CID 62225149
(2R)-2-(cyclopropylamino)-2-pyridin-3-ylacetic acid
CID 93280695
2-[2-chloro-N-methyl-4-(pentafluoro-λ6-sulfanyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 156893829
[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl] furan-2-carboxylate
CID 43817592
N-[(1S)-1-pyridin-3-ylethyl]cycloheptanamine
CID 28646604

Frequently Asked Questions

What is the IUPAC name of 2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide?
The IUPAC name of 2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide (CID 140534844) is 2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(C(=O)NC2CCCCC2)c2cccnc2)O1.
What is the InChIKey of 2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide?
The InChIKey is DLDGRMIWPFKIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O5/c28-21-9-8-20-19(12-14-30-16-27(20)36-22(33)10-11-23(34)37-27)25(21)32-24(17-5-4-13-29-15-17)26(35)31-18-6-2-1-3-7-18/h4-5,8-9,13,15,18,24,30,32H,1-3,6-7,10-12,14,16H2,(H,31,35).
What are the key properties of 2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide?
2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide has a molecular weight of 527.02 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide is sourced from PubChem (CID 140534844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).