1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one

C32H39N5O3 — CID 169016222

About 1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one

1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 169016222) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

• Compound Name: 1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
• PubChem CID: 169016222
• Molecular Formula: C32H39N5O3
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.31
• IUPAC Name: 1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
• SMILES: [C-]#[N+]C1CC2(CCN(C(=O)c3ccc4c(c3)N(CC)CCN(C[C@H](O)[C@@H]3Cc5ccccc5CN3)C4=O)CC2)C1
• InChI: InChI=1S/C32H39N5O3/c1-3-35-14-15-37(21-29(38)27-16-22-6-4-5-7-24(22)20-34-27)31(40)26-9-8-23(17-28(26)35)30(39)36-12-10-32(11-13-36)18-25(19-32)33-2/h4-9,17,25,27,29,34,38H,3,10-16,18-21H2,1H3/t27-,29-/m0/s1
• InChIKey: AKLAZDYHBHYRAM-YTMVLYRLSA-N
• XLogP: 3.35
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?

The IUPAC name of 1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one (CID 169016222) is 1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one.

What is the SMILES notation for 1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?

The canonical SMILES for 1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one is [C-]#[N+]C1CC2(CCN(C(=O)c3ccc4c(c3)N(CC)CCN(C[C@H](O)[C@@H]3Cc5ccccc5CN3)C4=O)CC2)C1.

What is the InChIKey of 1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?

The InChIKey is AKLAZDYHBHYRAM-YTMVLYRLSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-3-35-14-15-37(21-29(38)27-16-22-6-4-5-7-24(22)20-34-27)31(40)26-9-8-23(17-28(26)35)30(39)36-12-10-32(11-13-36)18-25(19-32)33-2/h4-9,17,25,27,29,34,38H,3,10-16,18-21H2,1H3/t27-,29-/m0/s1.

What are the key properties of 1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?

1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 541.70 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 169016222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).