[3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate

C18H30N6O3 — CID 177068693

IUPAC[3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate
SMILES[2H]C1([2H])N[C@]([2H])(C(=O)OCCC(=O)NCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]21
InChIInChI=1S/C18H30N6O3/c1-2-19-17(25)7-8-27-18(26)15-10-14-9-12(3-5-13(14)11-20-15)4-6-16-21-23-24-22-16/h12-15,20H,2-11H2,1H3,(H,19,25)(H,21,22,23,24)/t12-,13+,14-,15+/m1/s1/i11D2,15D
InChIKeyPOMZGUFGXGHBEP-AHUWSYPHSA-N
MW381.50 g/mol
LogP0.60
Rot. Bonds8

About [3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate

[3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate (PubChem CID 177068693) has the molecular formula C18H30N6O3 and a molecular weight of 381.50 g/mol. Its IUPAC name is [3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate
PubChem CID177068693
Molecular FormulaC18H30N6O3
Molecular Weight381.50 g/mol
Exact Mass381.26
IUPAC Name[3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate
SMILES[2H]C1([2H])N[C@]([2H])(C(=O)OCCC(=O)NCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]21
InChIInChI=1S/C18H30N6O3/c1-2-19-17(25)7-8-27-18(26)15-10-14-9-12(3-5-13(14)11-20-15)4-6-16-21-23-24-22-16/h12-15,20H,2-11H2,1H3,(H,19,25)(H,21,22,23,24)/t12-,13+,14-,15+/m1/s1/i11D2,15D
InChIKeyPOMZGUFGXGHBEP-AHUWSYPHSA-N
XLogP0.60
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate?
The IUPAC name of [3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate (CID 177068693) is [3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate.
What is the SMILES notation for [3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate?
The canonical SMILES for [3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate is [2H]C1([2H])N[C@]([2H])(C(=O)OCCC(=O)NCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]21.
What is the InChIKey of [3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate?
The InChIKey is POMZGUFGXGHBEP-AHUWSYPHSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-2-19-17(25)7-8-27-18(26)15-10-14-9-12(3-5-13(14)11-20-15)4-6-16-21-23-24-22-16/h12-15,20H,2-11H2,1H3,(H,19,25)(H,21,22,23,24)/t12-,13+,14-,15+/m1/s1/i11D2,15D.
What are the key properties of [3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate?
[3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 177068693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).