2-[(2-benzamidoacetyl)-methylamino]ethyl (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

C25H35N7O4 — CID 177068678

IUPAC2-[(2-benzamidoacetyl)-methylamino]ethyl (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)OCCN(C)C(=O)CNC(=O)c2ccccc2)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C25H35N7O4/c1-32(23(33)16-27-24(34)18-5-3-2-4-6-18)11-12-36-25(35)21-14-20-13-17(7-9-19(20)15-26-21)8-10-22-28-30-31-29-22/h2-6,17,19-21,26H,7-16H2,1H3,(H,27,34)(H,28,29,30,31)/t17-,19+,20-,21+/m1/s1/i21D
InChIKeyRGMQQAHEDZSGIJ-WBDKPUNDSA-N
MW498.61 g/mol
LogP0.96
Rot. Bonds10

About 2-[(2-benzamidoacetyl)-methylamino]ethyl (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

2-[(2-benzamidoacetyl)-methylamino]ethyl (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 177068678) has the molecular formula C25H35N7O4 and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-[(2-benzamidoacetyl)-methylamino]ethyl (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 Name2-[(2-benzamidoacetyl)-methylamino]ethyl (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 CID177068678
Molecular FormulaC25H35N7O4
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name2-[(2-benzamidoacetyl)-methylamino]ethyl (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)OCCN(C)C(=O)CNC(=O)c2ccccc2)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C25H35N7O4/c1-32(23(33)16-27-24(34)18-5-3-2-4-6-18)11-12-36-25(35)21-14-20-13-17(7-9-19(20)15-26-21)8-10-22-28-30-31-29-22/h2-6,17,19-21,26H,7-16H2,1H3,(H,27,34)(H,28,29,30,31)/t17-,19+,20-,21+/m1/s1/i21D
InChIKeyRGMQQAHEDZSGIJ-WBDKPUNDSA-N
XLogP0.96
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(2-benzamidoacetyl)-methylamino]ethyl (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 2-[(2-benzamidoacetyl)-methylamino]ethyl (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 2-[(2-benzamidoacetyl)-methylamino]ethyl (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 177068678) is 2-[(2-benzamidoacetyl)-methylamino]ethyl (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 2-[(2-benzamidoacetyl)-methylamino]ethyl (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 2-[(2-benzamidoacetyl)-methylamino]ethyl (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)OCCN(C)C(=O)CNC(=O)c2ccccc2)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of 2-[(2-benzamidoacetyl)-methylamino]ethyl (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 RGMQQAHEDZSGIJ-WBDKPUNDSA-N. The full InChI is InChI=1S/C25H35N7O4/c1-32(23(33)16-27-24(34)18-5-3-2-4-6-18)11-12-36-25(35)21-14-20-13-17(7-9-19(20)15-26-21)8-10-22-28-30-31-29-22/h2-6,17,19-21,26H,7-16H2,1H3,(H,27,34)(H,28,29,30,31)/t17-,19+,20-,21+/m1/s1/i21D.
What are the key properties of 2-[(2-benzamidoacetyl)-methylamino]ethyl (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?
2-[(2-benzamidoacetyl)-methylamino]ethyl (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 498.61 g/mol, XLogP of 0.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzamidoacetyl)-methylamino]ethyl (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 177068678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).