4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide

C43H48N6O4 — CID 19918426

IUPAC4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide
SMILESCOc1cccc(CN2CCC(NC(=O)c3cnc4c(OC)cccc4c3Nc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)CC2)c1
InChIInChI=1S/C43H48N6O4/c1-52-36-11-6-10-31(26-36)29-49-24-20-35(21-25-49)47-43(51)38-27-44-41-37(12-7-13-39(41)53-2)40(38)45-33-16-14-32(15-17-33)42(50)46-34-18-22-48(23-19-34)28-30-8-4-3-5-9-30/h3-17,26-27,34-35H,18-25,28-29H2,1-2H3,(H,44,45)(H,46,50)(H,47,51)
InChIKeyZLZGNHSBHWKOGE-UHFFFAOYSA-N
MW712.90 g/mol
LogP6.78
Rot. Bonds12

About 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide

4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide (PubChem CID 19918426) has the molecular formula C43H48N6O4 and a molecular weight of 712.90 g/mol. Its IUPAC name is 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide
PubChem CID19918426
Molecular FormulaC43H48N6O4
Molecular Weight712.90 g/mol
Exact Mass712.37
IUPAC Name4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide
SMILESCOc1cccc(CN2CCC(NC(=O)c3cnc4c(OC)cccc4c3Nc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)CC2)c1
InChIInChI=1S/C43H48N6O4/c1-52-36-11-6-10-31(26-36)29-49-24-20-35(21-25-49)47-43(51)38-27-44-41-37(12-7-13-39(41)53-2)40(38)45-33-16-14-32(15-17-33)42(50)46-34-18-22-48(23-19-34)28-30-8-4-3-5-9-30/h3-17,26-27,34-35H,18-25,28-29H2,1-2H3,(H,44,45)(H,46,50)(H,47,51)
InChIKeyZLZGNHSBHWKOGE-UHFFFAOYSA-N
XLogP6.78
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide?
The IUPAC name of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide (CID 19918426) is 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide.
What is the SMILES notation for 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide?
The canonical SMILES for 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide is COc1cccc(CN2CCC(NC(=O)c3cnc4c(OC)cccc4c3Nc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)CC2)c1.
What is the InChIKey of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide?
The InChIKey is ZLZGNHSBHWKOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N6O4/c1-52-36-11-6-10-31(26-36)29-49-24-20-35(21-25-49)47-43(51)38-27-44-41-37(12-7-13-39(41)53-2)40(38)45-33-16-14-32(15-17-33)42(50)46-34-18-22-48(23-19-34)28-30-8-4-3-5-9-30/h3-17,26-27,34-35H,18-25,28-29H2,1-2H3,(H,44,45)(H,46,50)(H,47,51).
What are the key properties of 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide?
4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide has a molecular weight of 712.90 g/mol, XLogP of 6.78, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-benzylpiperidin-4-yl)carbamoyl]anilino]-8-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]quinoline-3-carboxamide is sourced from PubChem (CID 19918426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).