(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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine

C33H42FN7O — CID 170523921

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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine

(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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 170523921) 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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine.

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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine
• PubChem CID: 170523921
• 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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine
• SMILES: [C-]#[N+]NC1[C@@H]2CC[C@H]1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CN(C)[C@@]1(CCCc4ccccc41)C3)C2
• InChI: InChI=1S/C33H42FN7O/c1-35-38-29-23-10-11-24(29)18-40(17-23)30-26-20-39(2)33(13-5-8-22-7-3-4-9-27(22)33)16-28(26)36-31(37-30)42-21-32-12-6-14-41(32)19-25(34)15-32/h3-4,7,9,23-25,29,38H,5-6,8,10-21H2,2H3/t23-,24+,25-,29?,32+,33+/m1/s1
• InChIKey: CCDVABGPUJOKGG-SAFUJYNXSA-N
• XLogP: 4.29
• TPSA: 61.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine?

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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine (CID 170523921) 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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine.

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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine?

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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine is [C-]#[N+]NC1[C@@H]2CC[C@H]1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CN(C)[C@@]1(CCCc4ccccc41)C3)C2.

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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine?

The InChIKey is CCDVABGPUJOKGG-SAFUJYNXSA-N. The full InChI is InChI=1S/C33H42FN7O/c1-35-38-29-23-10-11-24(29)18-40(17-23)30-26-20-39(2)33(13-5-8-22-7-3-4-9-27(22)33)16-28(26)36-31(37-30)42-21-32-12-6-14-41(32)19-25(34)15-32/h3-4,7,9,23-25,29,38H,5-6,8,10-21H2,2H3/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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine?

(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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 571.75 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-N-isocyano-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 170523921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).