N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C29H38N4O4 — CID 123170541

IUPACN-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCc1ccc(O)cc1CCC1CN(CC2CC2)C1C1CCc2[nH]c(=O)c(C(=O)NC(C)C(N)=O)cc2C1
InChIInChI=1S/C29H38N4O4/c1-16-3-9-23(34)12-19(16)6-7-21-15-33(14-18-4-5-18)26(21)20-8-10-25-22(11-20)13-24(29(37)32-25)28(36)31-17(2)27(30)35/h3,9,12-13,17-18,20-21,26,34H,4-8,10-11,14-15H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)
InChIKeyXVZVHIPNITXOAZ-UHFFFAOYSA-N
MW506.65 g/mol
LogP2.44
Rot. Bonds9

About N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 123170541) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID123170541
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCc1ccc(O)cc1CCC1CN(CC2CC2)C1C1CCc2[nH]c(=O)c(C(=O)NC(C)C(N)=O)cc2C1
InChIInChI=1S/C29H38N4O4/c1-16-3-9-23(34)12-19(16)6-7-21-15-33(14-18-4-5-18)26(21)20-8-10-25-22(11-20)13-24(29(37)32-25)28(36)31-17(2)27(30)35/h3,9,12-13,17-18,20-21,26,34H,4-8,10-11,14-15H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)
InChIKeyXVZVHIPNITXOAZ-UHFFFAOYSA-N
XLogP2.44
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 123170541) is N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is Cc1ccc(O)cc1CCC1CN(CC2CC2)C1C1CCc2[nH]c(=O)c(C(=O)NC(C)C(N)=O)cc2C1.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is XVZVHIPNITXOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-16-3-9-23(34)12-19(16)6-7-21-15-33(14-18-4-5-18)26(21)20-8-10-25-22(11-20)13-24(29(37)32-25)28(36)31-17(2)27(30)35/h3,9,12-13,17-18,20-21,26,34H,4-8,10-11,14-15H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 2.44, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-6-[1-(cyclopropylmethyl)-3-[2-(5-hydroxy-2-methylphenyl)ethyl]azetidin-2-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 123170541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).