(3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C15H25N5O2 — CID 10518822

IUPAC(3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2C[C@@H](CCCCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C15H25N5O2/c21-15(22)13-8-12-7-10(5-6-11(12)9-16-13)3-1-2-4-14-17-19-20-18-14/h10-13,16H,1-9H2,(H,21,22)(H,17,18,19,20)/t10-,11-,12+,13-/m0/s1
InChIKeyRAOLIHHDXLVRHB-RVMXOQNASA-N
MW307.40 g/mol
LogP1.39
Rot. Bonds6

About (3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

(3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 10518822) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID10518822
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name(3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2C[C@@H](CCCCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C15H25N5O2/c21-15(22)13-8-12-7-10(5-6-11(12)9-16-13)3-1-2-4-14-17-19-20-18-14/h10-13,16H,1-9H2,(H,21,22)(H,17,18,19,20)/t10-,11-,12+,13-/m0/s1
InChIKeyRAOLIHHDXLVRHB-RVMXOQNASA-N
XLogP1.39
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 10518822) is (3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is O=C(O)[C@@H]1C[C@H]2C[C@@H](CCCCc3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of (3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is RAOLIHHDXLVRHB-RVMXOQNASA-N. The full InChI is InChI=1S/C15H25N5O2/c21-15(22)13-8-12-7-10(5-6-11(12)9-16-13)3-1-2-4-14-17-19-20-18-14/h10-13,16H,1-9H2,(H,21,22)(H,17,18,19,20)/t10-,11-,12+,13-/m0/s1.
What are the key properties of (3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 307.40 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 10518822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).