N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide

C27H23Cl2N5O2 — CID 137443582

IUPACN-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide
SMILESCN(C[C@@H]1CCN1)C(=O)c1c(-c2cc(Cl)cc(Cl)c2)cnc2ccc(-c3cccc(C(N)=O)n3)cc12
InChIInChI=1S/C27H23Cl2N5O2/c1-34(14-19-7-8-31-19)27(36)25-20-11-15(22-3-2-4-24(33-22)26(30)35)5-6-23(20)32-13-21(25)16-9-17(28)12-18(29)10-16/h2-6,9-13,19,31H,7-8,14H2,1H3,(H2,30,35)/t19-/m0/s1
InChIKeyPQEVBWLTIFHQHU-IBGZPJMESA-N
MW520.42 g/mol
LogP4.80
Rot. Bonds6

About N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide

N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide (PubChem CID 137443582) has the molecular formula C27H23Cl2N5O2 and a molecular weight of 520.42 g/mol. Its IUPAC name is N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide
PubChem CID137443582
Molecular FormulaC27H23Cl2N5O2
Molecular Weight520.42 g/mol
Exact Mass519.12
IUPAC NameN-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide
SMILESCN(C[C@@H]1CCN1)C(=O)c1c(-c2cc(Cl)cc(Cl)c2)cnc2ccc(-c3cccc(C(N)=O)n3)cc12
InChIInChI=1S/C27H23Cl2N5O2/c1-34(14-19-7-8-31-19)27(36)25-20-11-15(22-3-2-4-24(33-22)26(30)35)5-6-23(20)32-13-21(25)16-9-17(28)12-18(29)10-16/h2-6,9-13,19,31H,7-8,14H2,1H3,(H2,30,35)/t19-/m0/s1
InChIKeyPQEVBWLTIFHQHU-IBGZPJMESA-N
XLogP4.80
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide?
The IUPAC name of N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide (CID 137443582) is N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide?
The canonical SMILES for N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide is CN(C[C@@H]1CCN1)C(=O)c1c(-c2cc(Cl)cc(Cl)c2)cnc2ccc(-c3cccc(C(N)=O)n3)cc12.
What is the InChIKey of N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide?
The InChIKey is PQEVBWLTIFHQHU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H23Cl2N5O2/c1-34(14-19-7-8-31-19)27(36)25-20-11-15(22-3-2-4-24(33-22)26(30)35)5-6-23(20)32-13-21(25)16-9-17(28)12-18(29)10-16/h2-6,9-13,19,31H,7-8,14H2,1H3,(H2,30,35)/t19-/m0/s1.
What are the key properties of N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide?
N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide has a molecular weight of 520.42 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 137443582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).