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

C16H26N6O2 — CID 56886508

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(C(=O)CCn3cncn3)CC[C@H]21
InChIInChI=1S/C16H26N6O2/c17-6-1-7-22-14-4-8-20(10-13(14)2-3-16(22)24)15(23)5-9-21-12-18-11-19-21/h11-14H,1-10,17H2/t13-,14+/m0/s1
InChIKeyPHBGPCBTVFXVII-UONOGXRCSA-N
MW334.42 g/mol
LogP-0.14
Rot. Bonds6

About (4aS,8aR)-1-(3-aminopropyl)-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-aminopropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56886508) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-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-aminopropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56886508
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(C(=O)CCn3cncn3)CC[C@H]21
InChIInChI=1S/C16H26N6O2/c17-6-1-7-22-14-4-8-20(10-13(14)2-3-16(22)24)15(23)5-9-21-12-18-11-19-21/h11-14H,1-10,17H2/t13-,14+/m0/s1
InChIKeyPHBGPCBTVFXVII-UONOGXRCSA-N
XLogP-0.14
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-1-(3-aminopropyl)-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-[2-(methylamino)ethyl]-6-[4-(1H-tetrazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56883971
N-cyclopropyl-1'-(1H-1,2,4-triazol-1-ylacetyl)-1,4'-bipiperidine-3-carboxamide
CID 56865979
(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-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-(3-methoxypropyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56894681
(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
(4aS*,8aR*)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56902846
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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-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-aminopropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56886508) is (4aS,8aR)-1-(3-aminopropyl)-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-aminopropyl)-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-aminopropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is NCCCN1C(=O)CC[C@H]2CN(C(=O)CCn3cncn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-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 PHBGPCBTVFXVII-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N6O2/c17-6-1-7-22-14-4-8-20(10-13(14)2-3-16(22)24)15(23)5-9-21-12-18-11-19-21/h11-14H,1-10,17H2/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-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-aminopropyl)-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 334.42 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-aminopropyl)-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 56886508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).