(8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

C28H39N3O3 — CID 110202422

IUPAC(8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(C(=O)CC2CCCC2)[C@@H]2C[C@@H](C(=O)N3CCc4ccccc4C3)C[C@H]12
InChIInChI=1S/C28H39N3O3/c32-26(16-20-8-2-3-9-20)31-14-7-1-6-13-29-27(33)24-17-23(18-25(24)31)28(34)30-15-12-21-10-4-5-11-22(21)19-30/h4-5,10-11,20,23-25H,1-3,6-9,12-19H2,(H,29,33)/t23-,24-,25+/m0/s1
InChIKeyWHEQVZRONDQQJW-CCDWMCETSA-N
MW465.64 g/mol
LogP3.68
Rot. Bonds3

About (8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

(8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 110202422) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is (8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID110202422
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name(8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(C(=O)CC2CCCC2)[C@@H]2C[C@@H](C(=O)N3CCc4ccccc4C3)C[C@H]12
InChIInChI=1S/C28H39N3O3/c32-26(16-20-8-2-3-9-20)31-14-7-1-6-13-29-27(33)24-17-23(18-25(24)31)28(34)30-15-12-21-10-4-5-11-22(21)19-30/h4-5,10-11,20,23-25H,1-3,6-9,12-19H2,(H,29,33)/t23-,24-,25+/m0/s1
InChIKeyWHEQVZRONDQQJW-CCDWMCETSA-N
XLogP3.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The IUPAC name of (8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 110202422) is (8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The canonical SMILES for (8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is O=C1NCCCCCN(C(=O)CC2CCCC2)[C@@H]2C[C@@H](C(=O)N3CCc4ccccc4C3)C[C@H]12.
What is the InChIKey of (8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The InChIKey is WHEQVZRONDQQJW-CCDWMCETSA-N. The full InChI is InChI=1S/C28H39N3O3/c32-26(16-20-8-2-3-9-20)31-14-7-1-6-13-29-27(33)24-17-23(18-25(24)31)28(34)30-15-12-21-10-4-5-11-22(21)19-30/h4-5,10-11,20,23-25H,1-3,6-9,12-19H2,(H,29,33)/t23-,24-,25+/m0/s1.
What are the key properties of (8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
(8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one has a molecular weight of 465.64 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,10S,11aR)-1-(2-cyclopentylacetyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is sourced from PubChem (CID 110202422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).