N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide

C20H17Cl2N3O — CID 56658684

IUPACN-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide
SMILESO=C(N[C@H](c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccc2cnccc2c1
InChIInChI=1S/C20H17Cl2N3O/c21-17-4-3-13(8-18(17)22)19(16-10-24-11-16)25-20(26)14-1-2-15-9-23-6-5-12(15)7-14/h1-9,16,19,24H,10-11H2,(H,25,26)/t19-/m1/s1
InChIKeyTWAIYMKBHKNSRO-LJQANCHMSA-N
MW386.28 g/mol
LogP4.23
Rot. Bonds4

About N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide

N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide (PubChem CID 56658684) has the molecular formula C20H17Cl2N3O and a molecular weight of 386.28 g/mol. Its IUPAC name is N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide
PubChem CID56658684
Molecular FormulaC20H17Cl2N3O
Molecular Weight386.28 g/mol
Exact Mass385.07
IUPAC NameN-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide
SMILESO=C(N[C@H](c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccc2cnccc2c1
InChIInChI=1S/C20H17Cl2N3O/c21-17-4-3-13(8-18(17)22)19(16-10-24-11-16)25-20(26)14-1-2-15-9-23-6-5-12(15)7-14/h1-9,16,19,24H,10-11H2,(H,25,26)/t19-/m1/s1
InChIKeyTWAIYMKBHKNSRO-LJQANCHMSA-N
XLogP4.23
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide (CID 56658684) is N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide is O=C(N[C@H](c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccc2cnccc2c1.
What is the InChIKey of N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide?
The InChIKey is TWAIYMKBHKNSRO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H17Cl2N3O/c21-17-4-3-13(8-18(17)22)19(16-10-24-11-16)25-20(26)14-1-2-15-9-23-6-5-12(15)7-14/h1-9,16,19,24H,10-11H2,(H,25,26)/t19-/m1/s1.
What are the key properties of N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide?
N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide has a molecular weight of 386.28 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 56658684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).