N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

C47H53FN4O5Si — CID 140666697

About N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 140666697) has the molecular formula C47H53FN4O5Si and a molecular weight of 801.05 g/mol. Its IUPAC name is N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• PubChem CID: 140666697
• Molecular Formula: C47H53FN4O5Si
• Molecular Weight: 801.05 g/mol
• Exact Mass: 800.38
• IUPAC Name: N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc(N(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n3c2CC(O)C3)c2ccccc2)cc1
• InChI: InChI=1S/C47H53FN4O5Si/c1-47(2,3)58(4,5)57-39-18-16-36(17-19-39)52(35-13-7-6-8-14-35)46(55)42-28-44(51-31-38(53)27-43(42)51)41-26-34(48)15-20-40(41)45(54)50-29-33-12-10-9-11-32(33)25-37(50)30-49-21-23-56-24-22-49/h6-20,26,28,37-38,53H,21-25,27,29-31H2,1-5H3/t37-,38?/m0/s1
• InChIKey: RWHZVPYQVFPJBV-AIQPRDSRSA-N
• XLogP: 8.47
• TPSA: 87.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.05
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 140666697) is N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

What is the SMILES notation for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The canonical SMILES for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is CC(C)(C)[Si](C)(C)Oc1ccc(N(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n3c2CC(O)C3)c2ccccc2)cc1.

What is the InChIKey of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The InChIKey is RWHZVPYQVFPJBV-AIQPRDSRSA-N. The full InChI is InChI=1S/C47H53FN4O5Si/c1-47(2,3)58(4,5)57-39-18-16-36(17-19-39)52(35-13-7-6-8-14-35)46(55)42-28-44(51-31-38(53)27-43(42)51)41-26-34(48)15-20-40(41)45(54)50-29-33-12-10-9-11-32(33)25-37(50)30-49-21-23-56-24-22-49/h6-20,26,28,37-38,53H,21-25,27,29-31H2,1-5H3/t37-,38?/m0/s1.

What are the key properties of N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 801.05 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N-phenyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 140666697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).