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

C31H33N3O4 — CID 142899776

IUPACethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESC=C(O)C(C)Cc1ccc(-c2cccc(-n3cc(C(=O)NC4(O)CC4)c(=O)c4cccnc43)c2)cc1.CC
InChIInChI=1S/C29H27N3O4.C2H6/c1-18(19(2)33)15-20-8-10-21(11-9-20)22-5-3-6-23(16-22)32-17-25(28(35)31-29(36)12-13-29)26(34)24-7-4-14-30-27(24)32;1-2/h3-11,14,16-18,33,36H,2,12-13,15H2,1H3,(H,31,35);1-2H3
InChIKeyDQRRQFVYXZHNHZ-UHFFFAOYSA-N
MW511.62 g/mol
LogP5.54
Rot. Bonds7

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

ethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 142899776) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is ethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Nameethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID142899776
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Nameethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESC=C(O)C(C)Cc1ccc(-c2cccc(-n3cc(C(=O)NC4(O)CC4)c(=O)c4cccnc43)c2)cc1.CC
InChIInChI=1S/C29H27N3O4.C2H6/c1-18(19(2)33)15-20-8-10-21(11-9-20)22-5-3-6-23(16-22)32-17-25(28(35)31-29(36)12-13-29)26(34)24-7-4-14-30-27(24)32;1-2/h3-11,14,16-18,33,36H,2,12-13,15H2,1H3,(H,31,35);1-2H3
InChIKeyDQRRQFVYXZHNHZ-UHFFFAOYSA-N
XLogP5.54
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)-3-methylphenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide;ethane
CID 142899756
1-[3-(4-acetylphenyl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 10113183
1-[3-[4-(2-ethenyl-2-ethyl-3-hydroxybut-3-enyl)phenyl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carboxamide
CID 142899755
2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid
CID 70317544
2,2-dimethyl-4-[4-[3-[4-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid
CID 10098715
ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate
CID 69158388
[(Z)-1-[4-[3-[4-oxo-3-(propan-2-ylcarbamoyl)-1,8-naphthyridin-1-yl]phenyl]phenyl]ethylideneamino]oxidanium
CID 142186915
cis-(1R,2S)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 10412173
1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 70345467
(2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid
CID 70316680
2,2-dimethyl-4-[4-[3-[4-oxo-3-[1-(2,2,2-trifluoroethylamino)ethenyl]-1,8-naphthyridin-1-yl]phenyl]phenyl]butanoic acid
CID 162579762
N-cyclopropyl-4-oxo-1-(3-thiophen-3-ylphenyl)-1,8-naphthyridine-3-carboxamide
CID 10178284

Frequently Asked Questions

What is the IUPAC name of ethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of ethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 142899776) is ethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for ethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for ethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is C=C(O)C(C)Cc1ccc(-c2cccc(-n3cc(C(=O)NC4(O)CC4)c(=O)c4cccnc43)c2)cc1.CC.
What is the InChIKey of ethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is DQRRQFVYXZHNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4.C2H6/c1-18(19(2)33)15-20-8-10-21(11-9-20)22-5-3-6-23(16-22)32-17-25(28(35)31-29(36)12-13-29)26(34)24-7-4-14-30-27(24)32;1-2/h3-11,14,16-18,33,36H,2,12-13,15H2,1H3,(H,31,35);1-2H3.
What are the key properties of ethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
ethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(1-hydroxycyclopropyl)-1-[3-[4-(3-hydroxy-2-methylbut-3-enyl)phenyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 142899776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).