[4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone

C29H27N5O2 — CID 67235332

IUPAC[4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C29H27N5O2/c1-33-12-14-34(15-13-33)29(35)20-7-5-19(6-8-20)27-26(36-2)10-9-23-28(27)22-16-24(31-18-25(22)32-23)21-4-3-11-30-17-21/h3-11,16-18,32H,12-15H2,1-2H3
InChIKeyKADYDNLJGHPJLA-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.84
Rot. Bonds4

About [4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone

[4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 67235332) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is [4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID67235332
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name[4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C29H27N5O2/c1-33-12-14-34(15-13-33)29(35)20-7-5-19(6-8-20)27-26(36-2)10-9-23-28(27)22-16-24(31-18-25(22)32-23)21-4-3-11-30-17-21/h3-11,16-18,32H,12-15H2,1-2H3
InChIKeyKADYDNLJGHPJLA-UHFFFAOYSA-N
XLogP4.84
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone (CID 67235332) is [4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone is COc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of [4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KADYDNLJGHPJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-33-12-14-34(15-13-33)29(35)20-7-5-19(6-8-20)27-26(36-2)10-9-23-28(27)22-16-24(31-18-25(22)32-23)21-4-3-11-30-17-21/h3-11,16-18,32H,12-15H2,1-2H3.
What are the key properties of [4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 477.57 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 67235332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).