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

C17H27N5O3 — CID 56894681

IUPAC(4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)CCn3cncn3)CC[C@H]21
InChIInChI=1S/C17H27N5O3/c1-25-10-2-7-22-15-5-8-20(11-14(15)3-4-17(22)24)16(23)6-9-21-13-18-12-19-21/h12-15H,2-11H2,1H3/t14-,15+/m0/s1
InChIKeyYQEWIXXKCNRKNB-LSDHHAIUSA-N
MW349.44 g/mol
LogP0.54
Rot. Bonds7

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

(4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56894681) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56894681
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name(4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)CCn3cncn3)CC[C@H]21
InChIInChI=1S/C17H27N5O3/c1-25-10-2-7-22-15-5-8-20(11-14(15)3-4-17(22)24)16(23)6-9-21-13-18-12-19-21/h12-15H,2-11H2,1H3/t14-,15+/m0/s1
InChIKeyYQEWIXXKCNRKNB-LSDHHAIUSA-N
XLogP0.54
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

(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
(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
(4aS*,8aR*)-1-isobutyl-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56895109
(4aS*,8aR*)-1-(3-aminopropyl)-6-[3-(1H-tetrazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56896929
(4aS*,8aR*)-1-butyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56897541
(4aS*,8aR*)-1-(3-methoxypropyl)-6-(1H-1,2,4-triazol-1-ylacetyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56899512
rel-(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one hydrochloride
CID 56903174
(4aS*,8aR*)-1-butyl-6-(1H-1,2,4-triazol-1-ylacetyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56904461

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56894681) is (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COCCCN1C(=O)CC[C@H]2CN(C(=O)CCn3cncn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YQEWIXXKCNRKNB-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-25-10-2-7-22-15-5-8-20(11-14(15)3-4-17(22)24)16(23)6-9-21-13-18-12-19-21/h12-15H,2-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 349.44 g/mol, XLogP of 0.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56894681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).