2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide

C31H29N5O2 — CID 162676136

IUPAC2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide
SMILESO=C(CN1CCC2c3ccccc3NC2C1)Nc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIInChI=1S/C31H29N5O2/c37-29(19-35-15-14-24-23-5-1-3-7-26(23)33-28(24)18-35)32-22-11-9-20(10-12-22)17-21-13-16-36-30(21)34-27-8-4-2-6-25(27)31(36)38/h1-12,17,24,28,33H,13-16,18-19H2,(H,32,37)/b21-17+
InChIKeyZOPDHBMTDUNEER-HEHNFIMWSA-N
MW503.61 g/mol
LogP4.56
Rot. Bonds4

About 2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide

2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide (PubChem CID 162676136) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide
PubChem CID162676136
Molecular FormulaC31H29N5O2
Molecular Weight503.61 g/mol
Exact Mass503.23
IUPAC Name2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide
SMILESO=C(CN1CCC2c3ccccc3NC2C1)Nc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIInChI=1S/C31H29N5O2/c37-29(19-35-15-14-24-23-5-1-3-7-26(23)33-28(24)18-35)32-22-11-9-20(10-12-22)17-21-13-16-36-30(21)34-27-8-4-2-6-25(27)31(36)38/h1-12,17,24,28,33H,13-16,18-19H2,(H,32,37)/b21-17+
InChIKeyZOPDHBMTDUNEER-HEHNFIMWSA-N
XLogP4.56
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide?
The IUPAC name of 2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide (CID 162676136) is 2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide.
What is the SMILES notation for 2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide?
The canonical SMILES for 2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide is O=C(CN1CCC2c3ccccc3NC2C1)Nc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1.
What is the InChIKey of 2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide?
The InChIKey is ZOPDHBMTDUNEER-HEHNFIMWSA-N. The full InChI is InChI=1S/C31H29N5O2/c37-29(19-35-15-14-24-23-5-1-3-7-26(23)33-28(24)18-35)32-22-11-9-20(10-12-22)17-21-13-16-36-30(21)34-27-8-4-2-6-25(27)31(36)38/h1-12,17,24,28,33H,13-16,18-19H2,(H,32,37)/b21-17+.
What are the key properties of 2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide?
2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide has a molecular weight of 503.61 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl)-N-[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl]acetamide is sourced from PubChem (CID 162676136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).