(8aS,10S,11aR)-1-(2-cyclohexylacetyl)-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

C29H41N3O3 — CID 110202421

IUPAC(8aS,10S,11aR)-1-(2-cyclohexylacetyl)-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)CC2CCCCC2)[C@@H]2C[C@@H](C(=O)N3CCc4ccccc4C3)C[C@H]12
InChIInChI=1S/C29H41N3O3/c33-27(17-21-9-3-1-4-10-21)32-15-8-2-7-14-30-28(34)25-18-24(19-26(25)32)29(35)31-16-13-22-11-5-6-12-23(22)20-31/h5-6,11-12,21,24-26H,1-4,7-10,13-20H2,(H,30,34)/t24-,25-,26+/m0/s1
InChIKeyXZLMZQLZPBVVLY-KKUQBAQOSA-N
MW479.67 g/mol
LogP4.07
Rot. Bonds3

About (8aS,10S,11aR)-1-(2-cyclohexylacetyl)-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-cyclohexylacetyl)-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 110202421) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is (8aS,10S,11aR)-1-(2-cyclohexylacetyl)-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-cyclohexylacetyl)-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 CID110202421
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name(8aS,10S,11aR)-1-(2-cyclohexylacetyl)-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)CC2CCCCC2)[C@@H]2C[C@@H](C(=O)N3CCc4ccccc4C3)C[C@H]12
InChIInChI=1S/C29H41N3O3/c33-27(17-21-9-3-1-4-10-21)32-15-8-2-7-14-30-28(34)25-18-24(19-26(25)32)29(35)31-16-13-22-11-5-6-12-23(22)20-31/h5-6,11-12,21,24-26H,1-4,7-10,13-20H2,(H,30,34)/t24-,25-,26+/m0/s1
InChIKeyXZLMZQLZPBVVLY-KKUQBAQOSA-N
XLogP4.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aS,10S,11aR)-1-(2-cyclohexylacetyl)-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-cyclohexylacetyl)-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-cyclohexylacetyl)-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 110202421) is (8aS,10S,11aR)-1-(2-cyclohexylacetyl)-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-cyclohexylacetyl)-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-cyclohexylacetyl)-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)CC2CCCCC2)[C@@H]2C[C@@H](C(=O)N3CCc4ccccc4C3)C[C@H]12.
What is the InChIKey of (8aS,10S,11aR)-1-(2-cyclohexylacetyl)-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 XZLMZQLZPBVVLY-KKUQBAQOSA-N. The full InChI is InChI=1S/C29H41N3O3/c33-27(17-21-9-3-1-4-10-21)32-15-8-2-7-14-30-28(34)25-18-24(19-26(25)32)29(35)31-16-13-22-11-5-6-12-23(22)20-31/h5-6,11-12,21,24-26H,1-4,7-10,13-20H2,(H,30,34)/t24-,25-,26+/m0/s1.
What are the key properties of (8aS,10S,11aR)-1-(2-cyclohexylacetyl)-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-cyclohexylacetyl)-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 479.67 g/mol, XLogP of 4.07, 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-cyclohexylacetyl)-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 110202421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).