N-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide

C26H35N3O3 — CID 159899866

IUPACN-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide
SMILESCC1CCC(C(N)CCOc2cccc(NC(=O)c3c[nH]c4c3C(=O)CCCC4)c2)CC1
InChIInChI=1S/C26H35N3O3/c1-17-9-11-18(12-10-17)22(27)13-14-32-20-6-4-5-19(15-20)29-26(31)21-16-28-23-7-2-3-8-24(30)25(21)23/h4-6,15-18,22,28H,2-3,7-14,27H2,1H3,(H,29,31)
InChIKeyNVUUQMCGDYCXHF-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.10
Rot. Bonds7

About N-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide

N-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide (PubChem CID 159899866) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is N-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide
PubChem CID159899866
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC NameN-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide
SMILESCC1CCC(C(N)CCOc2cccc(NC(=O)c3c[nH]c4c3C(=O)CCCC4)c2)CC1
InChIInChI=1S/C26H35N3O3/c1-17-9-11-18(12-10-17)22(27)13-14-32-20-6-4-5-19(15-20)29-26(31)21-16-28-23-7-2-3-8-24(30)25(21)23/h4-6,15-18,22,28H,2-3,7-14,27H2,1H3,(H,29,31)
InChIKeyNVUUQMCGDYCXHF-UHFFFAOYSA-N
XLogP5.10
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide
CID 10222385
N-(3-ethoxyphenyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-3-carboxamide
CID 91081771
4-oxo-N-pyridin-4-yl-1,5,6,7-tetrahydroindole-3-carboxamide
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4-amino-5-[3-(2-methoxyethoxy)anilino]-5-oxopentanoic acid
CID 64890275
2-oxo-N-(3-propoxyphenyl)-1H-pyridine-3-carboxamide
CID 38824053
(2S)-2-amino-N-[3-(2-methoxyethoxy)phenyl]propanamide;hydrochloride
CID 119289412
2-amino-2-(oxan-4-yl)-N-(3-propoxyphenyl)acetamide;hydrochloride
CID 120786651
N-[3-(2-methoxyethoxy)phenyl]-2-(2-phenoxyethoxy)benzamide
CID 17169883
4-[(4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)amino]benzoic acid
CID 15337628
2-propan-2-yloxy-N-(3-propoxyphenyl)benzamide
CID 17096796
N-[3-(2-methoxyethoxy)phenyl]cyclopropanecarboxamide
CID 47231480
N-(3-hexoxyphenyl)-2-(3-methylbutoxy)benzamide
CID 17094817

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide?
The IUPAC name of N-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide (CID 159899866) is N-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide?
The canonical SMILES for N-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide is CC1CCC(C(N)CCOc2cccc(NC(=O)c3c[nH]c4c3C(=O)CCCC4)c2)CC1.
What is the InChIKey of N-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide?
The InChIKey is NVUUQMCGDYCXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-17-9-11-18(12-10-17)22(27)13-14-32-20-6-4-5-19(15-20)29-26(31)21-16-28-23-7-2-3-8-24(30)25(21)23/h4-6,15-18,22,28H,2-3,7-14,27H2,1H3,(H,29,31).
What are the key properties of N-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide?
N-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-3-(4-methylcyclohexyl)propoxy]phenyl]-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide is sourced from PubChem (CID 159899866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).