N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide

C27H33N3O4 — CID 118929237

About N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide

N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide (PubChem CID 118929237) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide
• PubChem CID: 118929237
• Molecular Formula: C27H33N3O4
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.25
• IUPAC Name: N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide
• SMILES: O=C(NC[C@@H](O)CNC1Cc2ccccc2C1)c1ccc(C(=O)N2CCC3(CCO3)CC2)cc1
• InChI: InChI=1S/C27H33N3O4/c31-24(17-28-23-15-21-3-1-2-4-22(21)16-23)18-29-25(32)19-5-7-20(8-6-19)26(33)30-12-9-27(10-13-30)11-14-34-27/h1-8,23-24,28,31H,9-18H2,(H,29,32)/t24-/m0/s1
• InChIKey: UFIDYOXPSSDVNJ-DEOSSOPVSA-N
• XLogP: 1.93
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide?

The IUPAC name of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide (CID 118929237) is N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide.

What is the SMILES notation for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide?

The canonical SMILES for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide is O=C(NC[C@@H](O)CNC1Cc2ccccc2C1)c1ccc(C(=O)N2CCC3(CCO3)CC2)cc1.

What is the InChIKey of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide?

The InChIKey is UFIDYOXPSSDVNJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N3O4/c31-24(17-28-23-15-21-3-1-2-4-22(21)16-23)18-29-25(32)19-5-7-20(8-6-19)26(33)30-12-9-27(10-13-30)11-14-34-27/h1-8,23-24,28,31H,9-18H2,(H,29,32)/t24-/m0/s1.

What are the key properties of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide?

N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide has a molecular weight of 463.58 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide is sourced from PubChem (CID 118929237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).