N-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide

C38H39N5O6 — CID 16745311

IUPACN-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
SMILESCOc1ccc(CN2CCN(c3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)CC2)cc1OC
InChIInChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44)
InChIKeyKFUYKTYUJHLOPQ-UHFFFAOYSA-N
MW661.76 g/mol
LogP6.10
Rot. Bonds11

About N-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide

N-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (PubChem CID 16745311) has the molecular formula C38H39N5O6 and a molecular weight of 661.76 g/mol. Its IUPAC name is N-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
PubChem CID16745311
Molecular FormulaC38H39N5O6
Molecular Weight661.76 g/mol
Exact Mass661.29
IUPAC NameN-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
SMILESCOc1ccc(CN2CCN(c3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)CC2)cc1OC
InChIInChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44)
InChIKeyKFUYKTYUJHLOPQ-UHFFFAOYSA-N
XLogP6.10
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (CID 16745311) is N-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is COc1ccc(CN2CCN(c3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)CC2)cc1OC.
What is the InChIKey of N-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The InChIKey is KFUYKTYUJHLOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44).
What are the key properties of N-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
N-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide has a molecular weight of 661.76 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is sourced from PubChem (CID 16745311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).