[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone

C19H28N4O3 — CID 72881384

IUPAC[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CC[C@@]2(O)CCN(C(=O)N3CCCC3)C[C@H]2C1
InChIInChI=1S/C19H28N4O3/c1-20-8-4-5-16(20)17(24)22-11-6-19(26)7-12-23(14-15(19)13-22)18(25)21-9-2-3-10-21/h4-5,8,15,26H,2-3,6-7,9-14H2,1H3/t15-,19-/m1/s1
InChIKeyYRVSDXWFIILKPS-DNVCBOLYSA-N
MW360.46 g/mol
LogP1.14
Rot. Bonds1

About [(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone

[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 72881384) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is [(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID72881384
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CC[C@@]2(O)CCN(C(=O)N3CCCC3)C[C@H]2C1
InChIInChI=1S/C19H28N4O3/c1-20-8-4-5-16(20)17(24)22-11-6-19(26)7-12-23(14-15(19)13-22)18(25)21-9-2-3-10-21/h4-5,8,15,26H,2-3,6-7,9-14H2,1H3/t15-,19-/m1/s1
InChIKeyYRVSDXWFIILKPS-DNVCBOLYSA-N
XLogP1.14
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone with MolForge

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Related Compounds

[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 72882532
[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124990157
[(4aS,8aS)-7-(4-chloro-1-methylpyrrole-2-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72928905
[(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 72840189
ethyl (3R)-1-(1-methylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 81344401
(3-methylpiperazin-1-yl)-(1-methylpyrrol-2-yl)methanone
CID 65416595
(3-methylpiperazin-1-yl)-(1-methylpyrrol-2-yl)methanone;hydrochloride
CID 119580519
(1,1-dioxo-1,4-thiazinan-4-yl)-(1-methylpyrrol-2-yl)methanone
CID 146123880
(4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 97452812
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-methylpyrazol-3-yl)methanone
CID 81098298
(3-methoxy-7-azaspiro[3.5]nonan-7-yl)-(1-methylpyrrol-2-yl)methanone
CID 110197957
2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813515

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone (CID 72881384) is [(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CC[C@@]2(O)CCN(C(=O)N3CCCC3)C[C@H]2C1.
What is the InChIKey of [(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is YRVSDXWFIILKPS-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-20-8-4-5-16(20)17(24)22-11-6-19(26)7-12-23(14-15(19)13-22)18(25)21-9-2-3-10-21/h4-5,8,15,26H,2-3,6-7,9-14H2,1H3/t15-,19-/m1/s1.
What are the key properties of [(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone?
[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 360.46 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 72881384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).