3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C24H41N5O4 — CID 177068680

IUPAC3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILES[2H][C@@]1(C(=O)OCCCOC(=O)C(CCC)CCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C24H41N5O4/c1-3-6-18(7-4-2)23(30)32-12-5-13-33-24(31)21-15-20-14-17(8-10-19(20)16-25-21)9-11-22-26-28-29-27-22/h17-21,25H,3-16H2,1-2H3,(H,26,27,28,29)/t17-,19+,20-,21+/m1/s1/i21D
InChIKeyIDPGGCJAULIGEK-WBDKPUNDSA-N
MW464.63 g/mol
LogP3.22
Rot. Bonds13

About 3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 177068680) has the molecular formula C24H41N5O4 and a molecular weight of 464.63 g/mol. Its IUPAC name is 3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID177068680
Molecular FormulaC24H41N5O4
Molecular Weight464.63 g/mol
Exact Mass464.32
IUPAC Name3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILES[2H][C@@]1(C(=O)OCCCOC(=O)C(CCC)CCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C24H41N5O4/c1-3-6-18(7-4-2)23(30)32-12-5-13-33-24(31)21-15-20-14-17(8-10-19(20)16-25-21)9-11-22-26-28-29-27-22/h17-21,25H,3-16H2,1-2H3,(H,26,27,28,29)/t17-,19+,20-,21+/m1/s1/i21D
InChIKeyIDPGGCJAULIGEK-WBDKPUNDSA-N
XLogP3.22
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of 3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 177068680) is 3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for 3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for 3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is [2H][C@@]1(C(=O)OCCCOC(=O)C(CCC)CCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of 3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is IDPGGCJAULIGEK-WBDKPUNDSA-N. The full InChI is InChI=1S/C24H41N5O4/c1-3-6-18(7-4-2)23(30)32-12-5-13-33-24(31)21-15-20-14-17(8-10-19(20)16-25-21)9-11-22-26-28-29-27-22/h17-21,25H,3-16H2,1-2H3,(H,26,27,28,29)/t17-,19+,20-,21+/m1/s1/i21D.
What are the key properties of 3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 464.63 g/mol, XLogP of 3.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 177068680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).