tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C47H56FN5O6 — CID 168742802

About tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 168742802) has the molecular formula C47H56FN5O6 and a molecular weight of 805.99 g/mol. Its IUPAC name is tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 168742802
• Molecular Formula: C47H56FN5O6
• Molecular Weight: 805.99 g/mol
• Exact Mass: 805.42
• IUPAC Name: tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: C=C(CO)Cc1c(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cc(OC(=O)C(C)(C)C)cc4ccccc34)c(CCC#N)cc2c1NC1C2CC1N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C47H56FN5O6/c1-27(25-54)19-36-41(50-40-30-22-37(40)53(24-30)45(56)59-47(5,6)7)35-21-29(14-11-17-49)38(39(48)42(35)51-43(36)57-26-31-15-12-18-52(31)8)34-23-32(58-44(55)46(2,3)4)20-28-13-9-10-16-33(28)34/h9-10,13,16,20-21,23,30-31,37,40,54H,1,11-12,14-15,18-19,22,24-26H2,2-8H3,(H,50,51)/t30?,31-,37?,40?/m0/s1
• InChIKey: YZHRPMBBXDWDLU-LBRJIVRDSA-N
• XLogP: 8.59
• TPSA: 137.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.99
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 168742802) is tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is C=C(CO)Cc1c(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cc(OC(=O)C(C)(C)C)cc4ccccc34)c(CCC#N)cc2c1NC1C2CC1N(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is YZHRPMBBXDWDLU-LBRJIVRDSA-N. The full InChI is InChI=1S/C47H56FN5O6/c1-27(25-54)19-36-41(50-40-30-22-37(40)53(24-30)45(56)59-47(5,6)7)35-21-29(14-11-17-49)38(39(48)42(35)51-43(36)57-26-31-15-12-18-52(31)8)34-23-32(58-44(55)46(2,3)4)20-28-13-9-10-16-33(28)34/h9-10,13,16,20-21,23,30-31,37,40,54H,1,11-12,14-15,18-19,22,24-26H2,2-8H3,(H,50,51)/t30?,31-,37?,40?/m0/s1.

What are the key properties of tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 805.99 g/mol, XLogP of 8.59, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[6-(2-cyanoethyl)-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-8-fluoro-3-[2-(hydroxymethyl)prop-2-enyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 168742802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).