(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one

C29H35NO4 — CID 159255305

About (4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one

(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one (PubChem CID 159255305) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is (4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one.

Molecular Properties

• Compound Name: (4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one
• PubChem CID: 159255305
• Molecular Formula: C29H35NO4
• Molecular Weight: 461.60 g/mol
• Exact Mass: 461.26
• IUPAC Name: (4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one
• SMILES: O=C(CC[C@@H](O)CCC1Cc2ccccc2C1)c1ccc(C(=O)N2C3CCCC2COC3)cc1
• InChI: InChI=1S/C29H35NO4/c31-27(13-8-20-16-23-4-1-2-5-24(23)17-20)14-15-28(32)21-9-11-22(12-10-21)29(33)30-25-6-3-7-26(30)19-34-18-25/h1-2,4-5,9-12,20,25-27,31H,3,6-8,13-19H2/t25?,26?,27-/m0/s1
• InChIKey: OKMYEBXIRLCWRX-RCSZBHJWSA-N
• XLogP: 4.60
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.60
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one?

The IUPAC name of (4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one (CID 159255305) is (4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one.

What is the SMILES notation for (4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one?

The canonical SMILES for (4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one is O=C(CC[C@@H](O)CCC1Cc2ccccc2C1)c1ccc(C(=O)N2C3CCCC2COC3)cc1.

What is the InChIKey of (4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one?

The InChIKey is OKMYEBXIRLCWRX-RCSZBHJWSA-N. The full InChI is InChI=1S/C29H35NO4/c31-27(13-8-20-16-23-4-1-2-5-24(23)17-20)14-15-28(32)21-9-11-22(12-10-21)29(33)30-25-6-3-7-26(30)19-34-18-25/h1-2,4-5,9-12,20,25-27,31H,3,6-8,13-19H2/t25?,26?,27-/m0/s1.

What are the key properties of (4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one?

(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one has a molecular weight of 461.60 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one is sourced from PubChem (CID 159255305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).