(4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C16H26N6O2 — CID 56884350

IUPAC(4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1nnnn1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC(C)C)C1
InChIInChI=1S/C16H26N6O2/c1-11(2)8-21-14-6-7-20(9-13(14)4-5-15(21)23)16(24)10-22-12(3)17-18-19-22/h11,13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyBXIFJIGPWFKULL-UONOGXRCSA-N
MW334.42 g/mol
LogP0.48
Rot. Bonds4

About (4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56884350) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56884350
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name(4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1nnnn1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC(C)C)C1
InChIInChI=1S/C16H26N6O2/c1-11(2)8-21-14-6-7-20(9-13(14)4-5-15(21)23)16(24)10-22-12(3)17-18-19-22/h11,13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyBXIFJIGPWFKULL-UONOGXRCSA-N
XLogP0.48
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56884350) is (4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1nnnn1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC(C)C)C1.
What is the InChIKey of (4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is BXIFJIGPWFKULL-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-11(2)8-21-14-6-7-20(9-13(14)4-5-15(21)23)16(24)10-22-12(3)17-18-19-22/h11,13-14H,4-10H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 334.42 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-methylpropyl)-6-[2-(5-methyltetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56884350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).