(2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C39H43ClF2N6O5 — CID 169131446

About (2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 169131446) has the molecular formula C39H43ClF2N6O5 and a molecular weight of 749.26 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 169131446
• Molecular Formula: C39H43ClF2N6O5
• Molecular Weight: 749.26 g/mol
• Exact Mass: 748.30
• IUPAC Name: (2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: COCOc1cc(-c2c(F)cc3c(N4CCN(C(=O)O)[C@@](CC#N)(C(C)(C)C)C4)nc(OCC45CCCN4CCC5)nc3c2F)c2c(Cl)cccc2c1
• InChI: InChI=1S/C39H43ClF2N6O5/c1-37(2,3)39(12-13-43)21-46(16-17-48(39)36(49)50)34-27-20-29(41)31(26-19-25(53-23-51-4)18-24-8-5-9-28(40)30(24)26)32(42)33(27)44-35(45-34)52-22-38-10-6-14-47(38)15-7-11-38/h5,8-9,18-20H,6-7,10-12,14-17,21-23H2,1-4H3,(H,49,50)/t39-/m1/s1
• InChIKey: DZLGMTORMOGYJO-LDLOPFEMSA-N
• XLogP: 7.87
• TPSA: 124.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.26
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The IUPAC name of (2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 169131446) is (2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is COCOc1cc(-c2c(F)cc3c(N4CCN(C(=O)O)[C@@](CC#N)(C(C)(C)C)C4)nc(OCC45CCCN4CCC5)nc3c2F)c2c(Cl)cccc2c1.

What is the InChIKey of (2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The InChIKey is DZLGMTORMOGYJO-LDLOPFEMSA-N. The full InChI is InChI=1S/C39H43ClF2N6O5/c1-37(2,3)39(12-13-43)21-46(16-17-48(39)36(49)50)34-27-20-29(41)31(26-19-25(53-23-51-4)18-24-8-5-9-28(40)30(24)26)32(42)33(27)44-35(45-34)52-22-38-10-6-14-47(38)15-7-11-38/h5,8-9,18-20H,6-7,10-12,14-17,21-23H2,1-4H3,(H,49,50)/t39-/m1/s1.

What are the key properties of (2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

(2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 749.26 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butyl-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 169131446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).