N-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide

C36H31ClN6O3 — CID 161236094

IUPACN-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(cc1Cl)CC(=O)N2N1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C36H31ClN6O3/c1-2-33(44)39-31-21-32-26(18-29(31)37)19-34(45)43(32)42-16-14-41(15-17-42)22-23-8-10-25(11-9-23)35-27(24-6-4-3-5-7-24)20-28-30(40-35)12-13-38-36(28)46/h2-13,18,20-21H,1,14-17,19,22H2,(H,38,46)(H,39,44)
InChIKeyQLJHETKGZADPRT-UHFFFAOYSA-N
MW631.14 g/mol
LogP5.66
Rot. Bonds7

About N-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide

N-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide (PubChem CID 161236094) has the molecular formula C36H31ClN6O3 and a molecular weight of 631.14 g/mol. Its IUPAC name is N-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide
PubChem CID161236094
Molecular FormulaC36H31ClN6O3
Molecular Weight631.14 g/mol
Exact Mass630.21
IUPAC NameN-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(cc1Cl)CC(=O)N2N1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C36H31ClN6O3/c1-2-33(44)39-31-21-32-26(18-29(31)37)19-34(45)43(32)42-16-14-41(15-17-42)22-23-8-10-25(11-9-23)35-27(24-6-4-3-5-7-24)20-28-30(40-35)12-13-38-36(28)46/h2-13,18,20-21H,1,14-17,19,22H2,(H,38,46)(H,39,44)
InChIKeyQLJHETKGZADPRT-UHFFFAOYSA-N
XLogP5.66
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.14
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide?
The IUPAC name of N-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide (CID 161236094) is N-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide.
What is the SMILES notation for N-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide?
The canonical SMILES for N-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(cc1Cl)CC(=O)N2N1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1.
What is the InChIKey of N-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide?
The InChIKey is QLJHETKGZADPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClN6O3/c1-2-33(44)39-31-21-32-26(18-29(31)37)19-34(45)43(32)42-16-14-41(15-17-42)22-23-8-10-25(11-9-23)35-27(24-6-4-3-5-7-24)20-28-30(40-35)12-13-38-36(28)46/h2-13,18,20-21H,1,14-17,19,22H2,(H,38,46)(H,39,44).
What are the key properties of N-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide?
N-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide has a molecular weight of 631.14 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-oxo-1-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-3H-indol-6-yl]prop-2-enamide is sourced from PubChem (CID 161236094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).