2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one

C34H39N7O3 — CID 54596728

IUPAC2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6c(cc7n6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C34H39N7O3/c1-37-14-16-39(17-15-37)25-9-10-32(35-20-25)36-29-18-23(21-38(2)34(29)44)26-7-5-8-30(28(26)22-42)41-13-11-31-27(33(41)43)19-24-6-3-4-12-40(24)31/h5,7-10,18-21,42H,3-4,6,11-17,22H2,1-2H3,(H,35,36)
InChIKeyMEABCMXYQOJEBM-UHFFFAOYSA-N
MW593.73 g/mol
LogP3.78
Rot. Bonds6

About 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one

2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (PubChem CID 54596728) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
PubChem CID54596728
Molecular FormulaC34H39N7O3
Molecular Weight593.73 g/mol
Exact Mass593.31
IUPAC Name2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6c(cc7n6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C34H39N7O3/c1-37-14-16-39(17-15-37)25-9-10-32(35-20-25)36-29-18-23(21-38(2)34(29)44)26-7-5-8-30(28(26)22-42)41-13-11-31-27(33(41)43)19-24-6-3-4-12-40(24)31/h5,7-10,18-21,42H,3-4,6,11-17,22H2,1-2H3,(H,35,36)
InChIKeyMEABCMXYQOJEBM-UHFFFAOYSA-N
XLogP3.78
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
The IUPAC name of 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (CID 54596728) is 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one is CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6c(cc7n6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
The InChIKey is MEABCMXYQOJEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O3/c1-37-14-16-39(17-15-37)25-9-10-32(35-20-25)36-29-18-23(21-38(2)34(29)44)26-7-5-8-30(28(26)22-42)41-13-11-31-27(33(41)43)19-24-6-3-4-12-40(24)31/h5,7-10,18-21,42H,3-4,6,11-17,22H2,1-2H3,(H,35,36).
What are the key properties of 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one has a molecular weight of 593.73 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one is sourced from PubChem (CID 54596728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).