1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one

C30H38N4O4 — CID 166927200

IUPAC1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCCN1CCN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4CCCC3COC4)cc21
InChIInChI=1S/C30H38N4O4/c1-2-32-12-13-33(17-28(35)26-14-20-6-3-4-7-22(20)16-31-26)30(37)25-11-10-21(15-27(25)32)29(36)34-23-8-5-9-24(34)19-38-18-23/h3-4,6-7,10-11,15,23-24,26,28,31,35H,2,5,8-9,12-14,16-19H2,1H3/t23?,24?,26-,28+/m0/s1
InChIKeyINSYGYMLTBAICP-WMCSWAMVSA-N
MW518.66 g/mol
LogP2.44
Rot. Bonds5

About 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one

1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 166927200) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
PubChem CID166927200
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Name1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCCN1CCN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4CCCC3COC4)cc21
InChIInChI=1S/C30H38N4O4/c1-2-32-12-13-33(17-28(35)26-14-20-6-3-4-7-22(20)16-31-26)30(37)25-11-10-21(15-27(25)32)29(36)34-23-8-5-9-24(34)19-38-18-23/h3-4,6-7,10-11,15,23-24,26,28,31,35H,2,5,8-9,12-14,16-19H2,1H3/t23?,24?,26-,28+/m0/s1
InChIKeyINSYGYMLTBAICP-WMCSWAMVSA-N
XLogP2.44
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one (CID 166927200) is 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one is CCN1CCN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4CCCC3COC4)cc21.
What is the InChIKey of 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is INSYGYMLTBAICP-WMCSWAMVSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-2-32-12-13-33(17-28(35)26-14-20-6-3-4-7-22(20)16-31-26)30(37)25-11-10-21(15-27(25)32)29(36)34-23-8-5-9-24(34)19-38-18-23/h3-4,6-7,10-11,15,23-24,26,28,31,35H,2,5,8-9,12-14,16-19H2,1H3/t23?,24?,26-,28+/m0/s1.
What are the key properties of 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?
1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 518.66 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 166927200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).