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

C16H27N7O2 — CID 56902846

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyltetrazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1nnnn1CCC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCN)C1
InChIInChI=1S/C16H27N7O2/c1-12-18-19-20-23(12)10-6-15(24)21-9-5-14-13(11-21)3-4-16(25)22(14)8-2-7-17/h13-14H,2-11,17H2,1H3/t13-,14+/m0/s1
InChIKeyAWFGYQCCNNHLST-UONOGXRCSA-N
MW349.44 g/mol
LogP-0.44
Rot. Bonds6

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

(4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyltetrazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56902846) has the molecular formula C16H27N7O2 and a molecular weight of 349.44 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyltetrazol-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-(5-methyltetrazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56902846
Molecular FormulaC16H27N7O2
Molecular Weight349.44 g/mol
Exact Mass349.22
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyltetrazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1nnnn1CCC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCN)C1
InChIInChI=1S/C16H27N7O2/c1-12-18-19-20-23(12)10-6-15(24)21-9-5-14-13(11-21)3-4-16(25)22(14)8-2-7-17/h13-14H,2-11,17H2,1H3/t13-,14+/m0/s1
InChIKeyAWFGYQCCNNHLST-UONOGXRCSA-N
XLogP-0.44
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyltetrazol-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-(5-methyltetrazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56902846) is (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyltetrazol-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-(5-methyltetrazol-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-(5-methyltetrazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1nnnn1CCC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCN)C1.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyltetrazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is AWFGYQCCNNHLST-UONOGXRCSA-N. The full InChI is InChI=1S/C16H27N7O2/c1-12-18-19-20-23(12)10-6-15(24)21-9-5-14-13(11-21)3-4-16(25)22(14)8-2-7-17/h13-14H,2-11,17H2,1H3/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyltetrazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyltetrazol-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 -0.44, 6 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-[3-(5-methyltetrazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56902846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).