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

C14H23N7O2 — CID 56915604

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-[2-(tetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cnnn3)CC[C@H]21
InChIInChI=1S/C14H23N7O2/c15-5-1-6-21-12-4-7-19(8-11(12)2-3-13(21)22)14(23)9-20-10-16-17-18-20/h10-12H,1-9,15H2/t11-,12+/m0/s1
InChIKeyPOHDBDBEJCYAFU-NWDGAFQWSA-N
MW321.39 g/mol
LogP-1.14
Rot. Bonds5

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

(4aS,8aR)-1-(3-aminopropyl)-6-[2-(tetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56915604) has the molecular formula C14H23N7O2 and a molecular weight of 321.39 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-6-[2-(tetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-aminopropyl)-6-[2-(tetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56915604
Molecular FormulaC14H23N7O2
Molecular Weight321.39 g/mol
Exact Mass321.19
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-[2-(tetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cnnn3)CC[C@H]21
InChIInChI=1S/C14H23N7O2/c15-5-1-6-21-12-4-7-19(8-11(12)2-3-13(21)22)14(23)9-20-10-16-17-18-20/h10-12H,1-9,15H2/t11-,12+/m0/s1
InChIKeyPOHDBDBEJCYAFU-NWDGAFQWSA-N
XLogP-1.14
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,8aR)-1-(3-aminopropyl)-6-[2-(tetrazol-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-(3-aminopropyl)-6-[2-(tetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[2-(tetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56915604) is (4aS,8aR)-1-(3-aminopropyl)-6-[2-(tetrazol-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-(3-aminopropyl)-6-[2-(tetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-aminopropyl)-6-[2-(tetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is NCCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cnnn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-6-[2-(tetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is POHDBDBEJCYAFU-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23N7O2/c15-5-1-6-21-12-4-7-19(8-11(12)2-3-13(21)22)14(23)9-20-10-16-17-18-20/h10-12H,1-9,15H2/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-6-[2-(tetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-aminopropyl)-6-[2-(tetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 321.39 g/mol, XLogP of -1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-aminopropyl)-6-[2-(tetrazol-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56915604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).