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

C17H29ClN6O2 — CID 154894637

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCc1nc(CCC(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)n[nH]1.Cl
InChIInChI=1S/C17H28N6O2.ClH/c1-12-19-15(21-20-12)4-6-16(24)22-10-7-14-13(11-22)3-5-17(25)23(14)9-2-8-18;/h13-14H,2-11,18H2,1H3,(H,19,20,21);1H/t13-,14+;/m0./s1
InChIKeyIEQMFSVHAKZAPG-LMRHVHIWSA-N
MW384.91 g/mol
LogP0.66
Rot. Bonds6

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

(4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (PubChem CID 154894637) has the molecular formula C17H29ClN6O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
PubChem CID154894637
Molecular FormulaC17H29ClN6O2
Molecular Weight384.91 g/mol
Exact Mass384.20
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCc1nc(CCC(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)n[nH]1.Cl
InChIInChI=1S/C17H28N6O2.ClH/c1-12-19-15(21-20-12)4-6-16(24)22-10-7-14-13(11-22)3-5-17(25)23(14)9-2-8-18;/h13-14H,2-11,18H2,1H3,(H,19,20,21);1H/t13-,14+;/m0./s1
InChIKeyIEQMFSVHAKZAPG-LMRHVHIWSA-N
XLogP0.66
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4aS,8aR)-1-(3-aminopropyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56919099
(4aS,8aR)-1-(2-aminoethyl)-6-(5-phenylpentanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154885976
(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-(4-hydroxybutyl)-6-[3-(4-hydroxyphenyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70734634
(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894721
(4aS,8aR)-1-(4-hydroxybutyl)-6-(3-pyridin-3-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894611
(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
(4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56912537
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(4-pyrrolidin-1-ylbutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56899169
(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
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-pyridin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56901675
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (CID 154894637) is (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride.
What is the SMILES notation for (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The canonical SMILES for (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is Cc1nc(CCC(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)n[nH]1.Cl.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The InChIKey is IEQMFSVHAKZAPG-LMRHVHIWSA-N. The full InChI is InChI=1S/C17H28N6O2.ClH/c1-12-19-15(21-20-12)4-6-16(24)22-10-7-14-13(11-22)3-5-17(25)23(14)9-2-8-18;/h13-14H,2-11,18H2,1H3,(H,19,20,21);1H/t13-,14+;/m0./s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
(4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is sourced from PubChem (CID 154894637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).