tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate

C31H36FN3O4 — CID 156796011

About tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate

tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate (PubChem CID 156796011) has the molecular formula C31H36FN3O4 and a molecular weight of 533.64 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate
• PubChem CID: 156796011
• Molecular Formula: C31H36FN3O4
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.27
• IUPAC Name: tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate
• SMILES: C#CCOCCN(C(=O)OC(C)(C)C)C12CC(NC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)(C1)C2
• InChI: InChI=1S/C31H36FN3O4/c1-5-17-38-18-16-35(28(37)39-29(2,3)4)31-19-30(20-31,21-31)33-27(36)34-15-14-22-8-6-7-9-25(22)26(34)23-10-12-24(32)13-11-23/h1,6-13,26H,14-21H2,2-4H3,(H,33,36)/t26-,30?,31?/m0/s1
• InChIKey: AXDXSLQNWIMILQ-CSIYFNBESA-N
• XLogP: 5.04
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate?

The IUPAC name of tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate (CID 156796011) is tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate is C#CCOCCN(C(=O)OC(C)(C)C)C12CC(NC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)(C1)C2.

What is the InChIKey of tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate?

The InChIKey is AXDXSLQNWIMILQ-CSIYFNBESA-N. The full InChI is InChI=1S/C31H36FN3O4/c1-5-17-38-18-16-35(28(37)39-29(2,3)4)31-19-30(20-31,21-31)33-27(36)34-15-14-22-8-6-7-9-25(22)26(34)23-10-12-24(32)13-11-23/h1,6-13,26H,14-21H2,2-4H3,(H,33,36)/t26-,30?,31?/m0/s1.

What are the key properties of tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate?

tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate has a molecular weight of 533.64 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate is sourced from PubChem (CID 156796011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).