1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol

C29H34N6O — CID 172807311

IUPAC1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol
SMILESCN1CCN(CCN(C)c2ccc(/N=C(\c3ccccc3)c3c(O)n(C)c4ccncc34)cc2)CC1
InChIInChI=1S/C29H34N6O/c1-32-15-18-35(19-16-32)20-17-33(2)24-11-9-23(10-12-24)31-28(22-7-5-4-6-8-22)27-25-21-30-14-13-26(25)34(3)29(27)36/h4-14,21,36H,15-20H2,1-3H3/b31-28+
InChIKeyHHZPVGNZLZRKDT-CCFHIKDMSA-N
MW482.63 g/mol
LogP4.13
Rot. Bonds7

About 1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol

1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol (PubChem CID 172807311) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol.

Molecular Properties

Compound Name1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol
PubChem CID172807311
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Name1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol
SMILESCN1CCN(CCN(C)c2ccc(/N=C(\c3ccccc3)c3c(O)n(C)c4ccncc34)cc2)CC1
InChIInChI=1S/C29H34N6O/c1-32-15-18-35(19-16-32)20-17-33(2)24-11-9-23(10-12-24)31-28(22-7-5-4-6-8-22)27-25-21-30-14-13-26(25)34(3)29(27)36/h4-14,21,36H,15-20H2,1-3H3/b31-28+
InChIKeyHHZPVGNZLZRKDT-CCFHIKDMSA-N
XLogP4.13
TPSA60.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol?
The IUPAC name of 1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol (CID 172807311) is 1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol.
What is the SMILES notation for 1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol?
The canonical SMILES for 1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol is CN1CCN(CCN(C)c2ccc(/N=C(\c3ccccc3)c3c(O)n(C)c4ccncc34)cc2)CC1.
What is the InChIKey of 1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol?
The InChIKey is HHZPVGNZLZRKDT-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H34N6O/c1-32-15-18-35(19-16-32)20-17-33(2)24-11-9-23(10-12-24)31-28(22-7-5-4-6-8-22)27-25-21-30-14-13-26(25)34(3)29(27)36/h4-14,21,36H,15-20H2,1-3H3/b31-28+.
What are the key properties of 1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol?
1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol has a molecular weight of 482.63 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]pyrrolo[3,2-c]pyridin-2-ol is sourced from PubChem (CID 172807311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).