3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide

C31H29N5O3 — CID 66603980

IUPAC3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide
SMILESCOc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(Cc6cccnc6)CC5)ccc4c3c2)c1
InChIInChI=1S/C31H29N5O3/c1-39-24-6-2-5-21(14-24)23-15-26-25-8-7-22(17-28(25)34-29(26)27(16-23)30(32)37)31(38)36-12-10-35(11-13-36)19-20-4-3-9-33-18-20/h2-9,14-18,34H,10-13,19H2,1H3,(H2,32,37)
InChIKeyCPBACDKILHFCND-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.45
Rot. Bonds6

About 3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide

3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide (PubChem CID 66603980) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide
PubChem CID66603980
Molecular FormulaC31H29N5O3
Molecular Weight519.61 g/mol
Exact Mass519.23
IUPAC Name3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide
SMILESCOc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(Cc6cccnc6)CC5)ccc4c3c2)c1
InChIInChI=1S/C31H29N5O3/c1-39-24-6-2-5-21(14-24)23-15-26-25-8-7-22(17-28(25)34-29(26)27(16-23)30(32)37)31(38)36-12-10-35(11-13-36)19-20-4-3-9-33-18-20/h2-9,14-18,34H,10-13,19H2,1H3,(H2,32,37)
InChIKeyCPBACDKILHFCND-UHFFFAOYSA-N
XLogP4.45
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide?
The IUPAC name of 3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide (CID 66603980) is 3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide.
What is the SMILES notation for 3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide?
The canonical SMILES for 3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide is COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(Cc6cccnc6)CC5)ccc4c3c2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide?
The InChIKey is CPBACDKILHFCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-39-24-6-2-5-21(14-24)23-15-26-25-8-7-22(17-28(25)34-29(26)27(16-23)30(32)37)31(38)36-12-10-35(11-13-36)19-20-4-3-9-33-18-20/h2-9,14-18,34H,10-13,19H2,1H3,(H2,32,37).
What are the key properties of 3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide?
3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-7-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide is sourced from PubChem (CID 66603980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).