tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate

C41H47F3N6O5 — CID 171613512

About tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate

tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate (PubChem CID 171613512) has the molecular formula C41H47F3N6O5 and a molecular weight of 760.86 g/mol. Its IUPAC name is tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
• PubChem CID: 171613512
• Molecular Formula: C41H47F3N6O5
• Molecular Weight: 760.86 g/mol
• Exact Mass: 760.36
• IUPAC Name: tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2CCN(C(=O)CCCc3c(F)ccc4cccc(-c5ncc6c(=O)[nH]c(OC[C@@]78CCCN7C[C@H](F)C8)nc6c5F)c34)C2C1
• InChI: InChI=1S/C41H47F3N6O5/c1-40(2,3)55-39(53)48-17-13-24-14-18-50(31(24)22-48)32(51)10-5-8-27-30(43)12-11-25-7-4-9-28(33(25)27)35-34(44)36-29(20-45-35)37(52)47-38(46-36)54-23-41-15-6-16-49(41)21-26(42)19-41/h4,7,9,11-12,20,24,26,31H,5-6,8,10,13-19,21-23H2,1-3H3,(H,46,47,52)/t24?,26-,31?,41+/m1/s1
• InChIKey: DVEBBASIHMLBQL-BWJVPNOJSA-N
• XLogP: 6.55
• TPSA: 120.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.86
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate (CID 171613512) is tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCC2CCN(C(=O)CCCc3c(F)ccc4cccc(-c5ncc6c(=O)[nH]c(OC[C@@]78CCCN7C[C@H](F)C8)nc6c5F)c34)C2C1.

What is the InChIKey of tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate?

The InChIKey is DVEBBASIHMLBQL-BWJVPNOJSA-N. The full InChI is InChI=1S/C41H47F3N6O5/c1-40(2,3)55-39(53)48-17-13-24-14-18-50(31(24)22-48)32(51)10-5-8-27-30(43)12-11-25-7-4-9-28(33(25)27)35-34(44)36-29(20-45-35)37(52)47-38(46-36)54-23-41-15-6-16-49(41)21-26(42)19-41/h4,7,9,11-12,20,24,26,31H,5-6,8,10,13-19,21-23H2,1-3H3,(H,46,47,52)/t24?,26-,31?,41+/m1/s1.

What are the key properties of tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate?

tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate has a molecular weight of 760.86 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[4-[2-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]butanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 171613512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).