(4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H29N5O2 — CID 56897541

IUPAC(4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)CCCn3cncn3)CC[C@H]21
InChIInChI=1S/C18H29N5O2/c1-2-3-10-23-16-8-11-21(12-15(16)6-7-18(23)25)17(24)5-4-9-22-14-19-13-20-22/h13-16H,2-12H2,1H3/t15-,16+/m0/s1
InChIKeyMBZFOIQNGRLQCZ-JKSUJKDBSA-N
MW347.46 g/mol
LogP1.70
Rot. Bonds7

About (4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56897541) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56897541
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)CCCn3cncn3)CC[C@H]21
InChIInChI=1S/C18H29N5O2/c1-2-3-10-23-16-8-11-21(12-15(16)6-7-18(23)25)17(24)5-4-9-22-14-19-13-20-22/h13-16H,2-12H2,1H3/t15-,16+/m0/s1
InChIKeyMBZFOIQNGRLQCZ-JKSUJKDBSA-N
XLogP1.70
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[4-(1H-tetrazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56883971
(4aS*,8aR*)-1-(4-hydroxybutyl)-6-(1H-1,2,4-triazol-1-ylacetyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56902388
2-(3-methylbutyl)-8-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70733758
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-4-(tetrazol-1-ylmethyl)cyclohexane-1-carboxamide
CID 129490773
1-isopropyl-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}methyl)-2-piperidinone
CID 138808754
Piperidin-1-yl-[4-(1,2,4-triazol-4-yl)cyclohexyl]methanone
CID 141141123
1-ethyl-4-{3-[1-(1H-1,2,4-triazol-1-ylacetyl)-4-piperidinyl]propanoyl}piperazine
CID 25386352
1-ethyl-4-(3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinyl}propanoyl)piperazine
CID 28133474
(4aS*,8aR*)-1-propyl-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56882246
(4aS*,8aR*)-1-(3-aminopropyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56886508
(4aS*,8aR*)-1-propyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56886701
(4aS*,8aR*)-1-isobutyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56890345

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56897541) is (4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCCN1C(=O)CC[C@H]2CN(C(=O)CCCn3cncn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is MBZFOIQNGRLQCZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-2-3-10-23-16-8-11-21(12-15(16)6-7-18(23)25)17(24)5-4-9-22-14-19-13-20-22/h13-16H,2-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 347.46 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-butyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56897541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).