1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one

C34H39N5O6 — CID 25028817

IUPAC1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(-n2c3cc(=O)ccc3c3cc[nH]c(C)c32)c(OC)c1OC
InChIInChI=1S/C34H39N5O6/c1-22-31-26(11-12-35-22)25-9-8-24(40)20-27(25)39(31)32-23(19-28(43-2)33(44-3)34(32)45-4)7-10-29(41)38-17-15-36(16-18-38)21-30(42)37-13-5-6-14-37/h7-12,19-20,35H,5-6,13-18,21H2,1-4H3/b10-7+
InChIKeyYBGCQRRLSSVWCT-JXMROGBWSA-N
MW613.72 g/mol
LogP3.59
Rot. Bonds8

About 1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one

1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one (PubChem CID 25028817) has the molecular formula C34H39N5O6 and a molecular weight of 613.72 g/mol. Its IUPAC name is 1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one.

Molecular Properties

Compound Name1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one
PubChem CID25028817
Molecular FormulaC34H39N5O6
Molecular Weight613.72 g/mol
Exact Mass613.29
IUPAC Name1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(-n2c3cc(=O)ccc3c3cc[nH]c(C)c32)c(OC)c1OC
InChIInChI=1S/C34H39N5O6/c1-22-31-26(11-12-35-22)25-9-8-24(40)20-27(25)39(31)32-23(19-28(43-2)33(44-3)34(32)45-4)7-10-29(41)38-17-15-36(16-18-38)21-30(42)37-13-5-6-14-37/h7-12,19-20,35H,5-6,13-18,21H2,1-4H3/b10-7+
InChIKeyYBGCQRRLSSVWCT-JXMROGBWSA-N
XLogP3.59
TPSA109.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.72
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one with MolForge

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Related Compounds

(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxy-2-pyrido[3,4-b]indol-9-ylphenyl)prop-2-en-1-one
CID 25028815
benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46219161
3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55911047
hydrogen sulfite;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46218906
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 89089381
1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 67706980
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682
(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
N,N-diphenyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide;hydrochloride
CID 6445272
(E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 16767189

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one?
The IUPAC name of 1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one (CID 25028817) is 1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one.
What is the SMILES notation for 1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one?
The canonical SMILES for 1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one is COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(-n2c3cc(=O)ccc3c3cc[nH]c(C)c32)c(OC)c1OC.
What is the InChIKey of 1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one?
The InChIKey is YBGCQRRLSSVWCT-JXMROGBWSA-N. The full InChI is InChI=1S/C34H39N5O6/c1-22-31-26(11-12-35-22)25-9-8-24(40)20-27(25)39(31)32-23(19-28(43-2)33(44-3)34(32)45-4)7-10-29(41)38-17-15-36(16-18-38)21-30(42)37-13-5-6-14-37/h7-12,19-20,35H,5-6,13-18,21H2,1-4H3/b10-7+.
What are the key properties of 1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one?
1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one has a molecular weight of 613.72 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-[2,3,4-trimethoxy-6-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]phenyl]-2H-pyrido[3,4-b]indol-7-one is sourced from PubChem (CID 25028817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).