(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H25ClN4O2 — CID 56886740

IUPAC(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)CCn3cc(Cl)cn3)CC[C@H]21
InChIInChI=1S/C17H25ClN4O2/c1-2-7-22-15-5-8-20(11-13(15)3-4-17(22)24)16(23)6-9-21-12-14(18)10-19-21/h10,12-13,15H,2-9,11H2,1H3/t13-,15+/m0/s1
InChIKeyMDNWTOGFBYAONV-DZGCQCFKSA-N
MW352.87 g/mol
LogP2.18
Rot. Bonds5

About (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56886740) has the molecular formula C17H25ClN4O2 and a molecular weight of 352.87 g/mol. Its IUPAC name is (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56886740
Molecular FormulaC17H25ClN4O2
Molecular Weight352.87 g/mol
Exact Mass352.17
IUPAC Name(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)CCn3cc(Cl)cn3)CC[C@H]21
InChIInChI=1S/C17H25ClN4O2/c1-2-7-22-15-5-8-20(11-13(15)3-4-17(22)24)16(23)6-9-21-12-14(18)10-19-21/h10,12-13,15H,2-9,11H2,1H3/t13-,15+/m0/s1
InChIKeyMDNWTOGFBYAONV-DZGCQCFKSA-N
XLogP2.18
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56894990
1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354851
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56903174
(4aS,8aR)-6-(2-imidazo[1,2-a]pyridin-3-ylacetyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56914609
(4aR,8aS)-6-[2-(2-hydroxy-4-oxoimidazolidin-1-yl)acetyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 139474219
(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56886692
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one
CID 172656515
4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 70739631
(4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894759
(4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882378
(4aR,8aS)-6-(3-cyclopropylpropanoyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133123870
(4aS,8aR)-6-(1-methylbenzotriazole-5-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56897582

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56886740) is (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCN1C(=O)CC[C@H]2CN(C(=O)CCn3cc(Cl)cn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is MDNWTOGFBYAONV-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H25ClN4O2/c1-2-7-22-15-5-8-20(11-13(15)3-4-17(22)24)16(23)6-9-21-12-14(18)10-19-21/h10,12-13,15H,2-9,11H2,1H3/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 352.87 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56886740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).