(5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one

C32H42FN7O2 — CID 176704101

About (5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one

(5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one (PubChem CID 176704101) has the molecular formula C32H42FN7O2 and a molecular weight of 575.73 g/mol. Its IUPAC name is (5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: (5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one
• PubChem CID: 176704101
• Molecular Formula: C32H42FN7O2
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.34
• IUPAC Name: (5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one
• SMILES: CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC[C@]3(C2)NCNC3=O)C[C@]12CCCc1ccccc12
• InChI: InChI=1S/C32H42FN7O2/c1-38-18-24-26(16-32(38)12-4-8-22-7-2-3-9-25(22)32)36-29(42-20-30-10-5-14-40(30)17-23(33)15-30)37-27(24)39-13-6-11-31(19-39)28(41)34-21-35-31/h2-3,7,9,23,35H,4-6,8,10-21H2,1H3,(H,34,41)/t23-,30+,31-,32+/m1/s1
• InChIKey: DHXCFYHCKSZSQI-QGJGNXILSA-N
• XLogP: 2.67
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one?

The IUPAC name of (5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one (CID 176704101) is (5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for (5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one?

The canonical SMILES for (5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one is CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC[C@]3(C2)NCNC3=O)C[C@]12CCCc1ccccc12.

What is the InChIKey of (5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one?

The InChIKey is DHXCFYHCKSZSQI-QGJGNXILSA-N. The full InChI is InChI=1S/C32H42FN7O2/c1-38-18-24-26(16-32(38)12-4-8-22-7-2-3-9-25(22)32)36-29(42-20-30-10-5-14-40(30)17-23(33)15-30)37-27(24)39-13-6-11-31(19-39)28(41)34-21-35-31/h2-3,7,9,23,35H,4-6,8,10-21H2,1H3,(H,34,41)/t23-,30+,31-,32+/m1/s1.

What are the key properties of (5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one?

(5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one has a molecular weight of 575.73 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-9-[(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]-1,3,9-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 176704101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).