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

C17H29N5O2 — CID 68744636

IUPAC(3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCC(C)CC1N[C@H](C(=O)O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@@H]12
InChIInChI=1S/C17H29N5O2/c1-10(2)7-14-13-5-3-11(4-6-16-19-21-22-20-16)8-12(13)9-15(18-14)17(23)24/h10-15,18H,3-9H2,1-2H3,(H,23,24)(H,19,20,21,22)/t11-,12-,13-,14?,15+/m1/s1
InChIKeyJHAFMKFDWZKDIB-LQYNHAPHSA-N
MW335.45 g/mol
LogP2.03
Rot. Bonds6

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

(3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 68744636) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID68744636
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name(3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCC(C)CC1N[C@H](C(=O)O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@@H]12
InChIInChI=1S/C17H29N5O2/c1-10(2)7-14-13-5-3-11(4-6-16-19-21-22-20-16)8-12(13)9-15(18-14)17(23)24/h10-15,18H,3-9H2,1-2H3,(H,23,24)(H,19,20,21,22)/t11-,12-,13-,14?,15+/m1/s1
InChIKeyJHAFMKFDWZKDIB-LQYNHAPHSA-N
XLogP2.03
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-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,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 68744636) is (3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is CC(C)CC1N[C@H](C(=O)O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@@H]12.
What is the InChIKey of (3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is JHAFMKFDWZKDIB-LQYNHAPHSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-10(2)7-14-13-5-3-11(4-6-16-19-21-22-20-16)8-12(13)9-15(18-14)17(23)24/h10-15,18H,3-9H2,1-2H3,(H,23,24)(H,19,20,21,22)/t11-,12-,13-,14?,15+/m1/s1.
What are the key properties of (3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 335.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6R,8aR)-1-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 68744636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).