N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide

C24H24N4O2 — CID 57411560

IUPACN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C24H24N4O2/c1-15-3-8-20(26-24(30)28-9-2-10-28)13-21(15)18-7-6-17-12-22(25-14-19(17)11-18)27-23(29)16-4-5-16/h3,6-8,11-14,16H,2,4-5,9-10H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyIIVPEXSRNREOAX-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.80
Rot. Bonds4

About N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide

N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide (PubChem CID 57411560) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide
PubChem CID57411560
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C24H24N4O2/c1-15-3-8-20(26-24(30)28-9-2-10-28)13-21(15)18-7-6-17-12-22(25-14-19(17)11-18)27-23(29)16-4-5-16/h3,6-8,11-14,16H,2,4-5,9-10H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyIIVPEXSRNREOAX-UHFFFAOYSA-N
XLogP4.80
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide?
The IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide (CID 57411560) is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide.
What is the SMILES notation for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide?
The canonical SMILES for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide?
The InChIKey is IIVPEXSRNREOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-15-3-8-20(26-24(30)28-9-2-10-28)13-21(15)18-7-6-17-12-22(25-14-19(17)11-18)27-23(29)16-4-5-16/h3,6-8,11-14,16H,2,4-5,9-10H2,1H3,(H,26,30)(H,25,27,29).
What are the key properties of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide?
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide is sourced from PubChem (CID 57411560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).