[(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide

C33H42FN7O — CID 169145337

About [(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide

[(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide (PubChem CID 169145337) has the molecular formula C33H42FN7O and a molecular weight of 571.75 g/mol. Its IUPAC name is [(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide.

Molecular Properties

• Compound Name: [(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide
• PubChem CID: 169145337
• Molecular Formula: C33H42FN7O
• Molecular Weight: 571.75 g/mol
• Exact Mass: 571.34
• IUPAC Name: [(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide
• SMILES: CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2C[C@H]3CC[C@@H](C2)C3NC#N)C[C@]12CCCc1ccccc12
• InChI: InChI=1S/C33H42FN7O/c1-39-19-26-28(15-33(39)12-4-7-22-6-2-3-8-27(22)33)37-31(42-20-32-11-5-13-41(32)18-25(34)14-32)38-30(26)40-16-23-9-10-24(17-40)29(23)36-21-35/h2-3,6,8,23-25,29,36H,4-5,7,9-20H2,1H3/t23-,24+,25-,29?,32+,33+/m1/s1
• InChIKey: PPPCMXNKPQMQOU-SAFUJYNXSA-N
• XLogP: 3.94
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide?

The IUPAC name of [(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide (CID 169145337) is [(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide.

What is the SMILES notation for [(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide?

The canonical SMILES for [(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide is CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2C[C@H]3CC[C@@H](C2)C3NC#N)C[C@]12CCCc1ccccc12.

What is the InChIKey of [(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide?

The InChIKey is PPPCMXNKPQMQOU-SAFUJYNXSA-N. The full InChI is InChI=1S/C33H42FN7O/c1-39-19-26-28(15-33(39)12-4-7-22-6-2-3-8-27(22)33)37-31(42-20-32-11-5-13-41(32)18-25(34)14-32)38-30(26)40-16-23-9-10-24(17-40)29(23)36-21-35/h2-3,6,8,23-25,29,36H,4-5,7,9-20H2,1H3/t23-,24+,25-,29?,32+,33+/m1/s1.

What are the key properties of [(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide?

[(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide has a molecular weight of 571.75 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide is sourced from PubChem (CID 169145337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).