3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide

C29H45N3O4 — CID 163146501

IUPAC3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCC1(C)C[C@H](NC(=O)Cc2ccccc2)[C@]2(CCC(=O)NCCN3CCOCC3)CC[C@@](C)(O)C[C@@H]12
InChIInChI=1S/C29H45N3O4/c1-27(2)21-24(31-26(34)19-22-7-5-4-6-8-22)29(12-11-28(3,35)20-23(27)29)10-9-25(33)30-13-14-32-15-17-36-18-16-32/h4-8,23-24,35H,9-21H2,1-3H3,(H,30,33)(H,31,34)/t23-,24-,28+,29+/m0/s1
InChIKeyLUOAKEMZYMZEOM-OMICENBGSA-N
MW499.70 g/mol
LogP2.91
Rot. Bonds9

About 3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide

3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 163146501) has the molecular formula C29H45N3O4 and a molecular weight of 499.70 g/mol. Its IUPAC name is 3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID163146501
Molecular FormulaC29H45N3O4
Molecular Weight499.70 g/mol
Exact Mass499.34
IUPAC Name3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCC1(C)C[C@H](NC(=O)Cc2ccccc2)[C@]2(CCC(=O)NCCN3CCOCC3)CC[C@@](C)(O)C[C@@H]12
InChIInChI=1S/C29H45N3O4/c1-27(2)21-24(31-26(34)19-22-7-5-4-6-8-22)29(12-11-28(3,35)20-23(27)29)10-9-25(33)30-13-14-32-15-17-36-18-16-32/h4-8,23-24,35H,9-21H2,1-3H3,(H,30,33)(H,31,34)/t23-,24-,28+,29+/m0/s1
InChIKeyLUOAKEMZYMZEOM-OMICENBGSA-N
XLogP2.91
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 163146501) is 3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide is CC1(C)C[C@H](NC(=O)Cc2ccccc2)[C@]2(CCC(=O)NCCN3CCOCC3)CC[C@@](C)(O)C[C@@H]12.
What is the InChIKey of 3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is LUOAKEMZYMZEOM-OMICENBGSA-N. The full InChI is InChI=1S/C29H45N3O4/c1-27(2)21-24(31-26(34)19-22-7-5-4-6-8-22)29(12-11-28(3,35)20-23(27)29)10-9-25(33)30-13-14-32-15-17-36-18-16-32/h4-8,23-24,35H,9-21H2,1-3H3,(H,30,33)(H,31,34)/t23-,24-,28+,29+/m0/s1.
What are the key properties of 3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide?
3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 499.70 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 163146501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).