(1R,5S)-3-[(4S)-2'-[[(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-amine

C32H43FN6O — CID 176704164

About (1R,5S)-3-[(4S)-2'-[[(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-amine

(1R,5S)-3-[(4S)-2'-[[(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-amine (PubChem CID 176704164) has the molecular formula C32H43FN6O and a molecular weight of 546.74 g/mol. Its IUPAC name is (1R,5S)-3-[(4S)-2'-[[(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-amine.

Molecular Properties

• Compound Name: (1R,5S)-3-[(4S)-2'-[[(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-amine
• PubChem CID: 176704164
• Molecular Formula: C32H43FN6O
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.35
• IUPAC Name: (1R,5S)-3-[(4S)-2'-[[(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-amine
• SMILES: CN1Cc2c(nc(OC[C@@]34CCCN3CC(F)C4)nc2N2C[C@H]3CC[C@@H](C2)C3N)C[C@]12CCCc1ccccc12
• InChI: InChI=1S/C32H43FN6O/c1-37-19-25-27(15-32(37)12-4-7-21-6-2-3-8-26(21)32)35-30(40-20-31-11-5-13-39(31)18-24(33)14-31)36-29(25)38-16-22-9-10-23(17-38)28(22)34/h2-3,6,8,22-24,28H,4-5,7,9-20,34H2,1H3/t22-,23+,24?,28?,31-,32-/m0/s1
• InChIKey: VNNLGPXMMGXAQV-ZOOBHHPTSA-N
• XLogP: 3.83
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(4S)-2'-[[(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-amine?

The IUPAC name of (1R,5S)-3-[(4S)-2'-[[(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-amine (CID 176704164) is (1R,5S)-3-[(4S)-2'-[[(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-amine.

What is the SMILES notation for (1R,5S)-3-[(4S)-2'-[[(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-amine?

The canonical SMILES for (1R,5S)-3-[(4S)-2'-[[(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-amine is CN1Cc2c(nc(OC[C@@]34CCCN3CC(F)C4)nc2N2C[C@H]3CC[C@@H](C2)C3N)C[C@]12CCCc1ccccc12.

What is the InChIKey of (1R,5S)-3-[(4S)-2'-[[(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-amine?

The InChIKey is VNNLGPXMMGXAQV-ZOOBHHPTSA-N. The full InChI is InChI=1S/C32H43FN6O/c1-37-19-25-27(15-32(37)12-4-7-21-6-2-3-8-26(21)32)35-30(40-20-31-11-5-13-39(31)18-24(33)14-31)36-29(25)38-16-22-9-10-23(17-38)28(22)34/h2-3,6,8,22-24,28H,4-5,7,9-20,34H2,1H3/t22-,23+,24?,28?,31-,32-/m0/s1.

What are the key properties of (1R,5S)-3-[(4S)-2'-[[(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-amine?

(1R,5S)-3-[(4S)-2'-[[(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-amine has a molecular weight of 546.74 g/mol, XLogP of 3.83, 4 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'-[[(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-amine is sourced from PubChem (CID 176704164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).