4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one

C24H27N5O — CID 88778701

IUPAC4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one
SMILESC=N/C(=C\C=C(\C)N)c1ccn(-c2ccc3c4c(n(C)c3c2)CCN(C)C4)c(=O)c1
InChIInChI=1S/C24H27N5O/c1-16(25)5-8-21(26-2)17-9-12-29(24(30)13-17)18-6-7-19-20-15-27(3)11-10-22(20)28(4)23(19)14-18/h5-9,12-14H,2,10-11,15,25H2,1,3-4H3/b16-5-,21-8-
InChIKeyXTKSCUGHQHANAY-KPJFLFCWSA-N
MW401.51 g/mol
LogP3.22
Rot. Bonds4

About 4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one

4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one (PubChem CID 88778701) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one.

Molecular Properties

Compound Name4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one
PubChem CID88778701
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one
SMILESC=N/C(=C\C=C(\C)N)c1ccn(-c2ccc3c4c(n(C)c3c2)CCN(C)C4)c(=O)c1
InChIInChI=1S/C24H27N5O/c1-16(25)5-8-21(26-2)17-9-12-29(24(30)13-17)18-6-7-19-20-15-27(3)11-10-22(20)28(4)23(19)14-18/h5-9,12-14H,2,10-11,15,25H2,1,3-4H3/b16-5-,21-8-
InChIKeyXTKSCUGHQHANAY-KPJFLFCWSA-N
XLogP3.22
TPSA68.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one?
The IUPAC name of 4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one (CID 88778701) is 4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one.
What is the SMILES notation for 4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one?
The canonical SMILES for 4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one is C=N/C(=C\C=C(\C)N)c1ccn(-c2ccc3c4c(n(C)c3c2)CCN(C)C4)c(=O)c1.
What is the InChIKey of 4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one?
The InChIKey is XTKSCUGHQHANAY-KPJFLFCWSA-N. The full InChI is InChI=1S/C24H27N5O/c1-16(25)5-8-21(26-2)17-9-12-29(24(30)13-17)18-6-7-19-20-15-27(3)11-10-22(20)28(4)23(19)14-18/h5-9,12-14H,2,10-11,15,25H2,1,3-4H3/b16-5-,21-8-.
What are the key properties of 4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one?
4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one has a molecular weight of 401.51 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3Z)-4-amino-1-(methylideneamino)penta-1,3-dienyl]-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one is sourced from PubChem (CID 88778701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).