N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane

C32H35N3O3 — CID 142899756

IUPACN-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane
SMILESC=C(O)C(C)Cc1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1C.CC
InChIInChI=1S/C30H29N3O3.C2H6/c1-18(20(3)34)14-21-9-10-23(15-19(21)2)22-6-4-7-25(16-22)33-17-27(30(36)32-24-11-12-24)28(35)26-8-5-13-31-29(26)33;1-2/h4-10,13,15-18,24,34H,3,11-12,14H2,1-2H3,(H,32,36);1-2H3
InChIKeyJZVGUMBFRKHVMT-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.53
Rot. Bonds7

About N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane

N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane (PubChem CID 142899756) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane
PubChem CID142899756
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC NameN-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane
SMILESC=C(O)C(C)Cc1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1C.CC
InChIInChI=1S/C30H29N3O3.C2H6/c1-18(20(3)34)14-21-9-10-23(15-19(21)2)22-6-4-7-25(16-22)33-17-27(30(36)32-24-11-12-24)28(35)26-8-5-13-31-29(26)33;1-2/h4-10,13,15-18,24,34H,3,11-12,14H2,1-2H3,(H,32,36);1-2H3
InChIKeyJZVGUMBFRKHVMT-UHFFFAOYSA-N
XLogP6.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid
CID 70317544
trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid
CID 10480250
ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate
CID 69158388
ethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 142899776
N-cyclopropyl-1-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 10136385
(2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid
CID 70316680
N-cyclopropyl-4-oxo-1-(3-thiophen-3-ylphenyl)-1,8-naphthyridine-3-carboxamide
CID 10178284
cis-(1R,2S)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 10412173
N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 91318440
N-cyclopropyl-1-(3-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 58870012
trans-(1R,2R)-2-[3-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 69158736
N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 10200871

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane?
The IUPAC name of N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane (CID 142899756) is N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane.
What is the SMILES notation for N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane?
The canonical SMILES for N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane is C=C(O)C(C)Cc1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1C.CC.
What is the InChIKey of N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane?
The InChIKey is JZVGUMBFRKHVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3.C2H6/c1-18(20(3)34)14-21-9-10-23(15-19(21)2)22-6-4-7-25(16-22)33-17-27(30(36)32-24-11-12-24)28(35)26-8-5-13-31-29(26)33;1-2/h4-10,13,15-18,24,34H,3,11-12,14H2,1-2H3,(H,32,36);1-2H3.
What are the key properties of N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane?
N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane has a molecular weight of 509.65 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane is sourced from PubChem (CID 142899756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).