(3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]

C29H39N5O — CID 172744560

About (3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]

(3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline] (PubChem CID 172744560) has the molecular formula C29H39N5O and a molecular weight of 473.67 g/mol. Its IUPAC name is (3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline].

Molecular Properties

• Compound Name: (3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]
• PubChem CID: 172744560
• Molecular Formula: C29H39N5O
• Molecular Weight: 473.67 g/mol
• Exact Mass: 473.32
• IUPAC Name: (3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4)n1)CC[C@]1(CCc3ccccc3C1)C2
• InChI: InChI=1S/C29H39N5O/c1-33-14-4-7-24(33)19-35-28-31-26-16-29(12-10-20-5-2-3-6-21(20)15-29)13-11-25(26)27(32-28)34-17-22-8-9-23(18-34)30-22/h2-3,5-6,22-24,30H,4,7-19H2,1H3/t22-,23+,24-,29-/m0/s1
• InChIKey: JNVXLEAXWKXOSO-MVPDCNEZSA-N
• XLogP: 3.55
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.67
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]?

The IUPAC name of (3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline] (CID 172744560) is (3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline].

What is the SMILES notation for (3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]?

The canonical SMILES for (3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline] is CN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4)n1)CC[C@]1(CCc3ccccc3C1)C2.

What is the InChIKey of (3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]?

The InChIKey is JNVXLEAXWKXOSO-MVPDCNEZSA-N. The full InChI is InChI=1S/C29H39N5O/c1-33-14-4-7-24(33)19-35-28-31-26-16-29(12-10-20-5-2-3-6-21(20)15-29)13-11-25(26)27(32-28)34-17-22-8-9-23(18-34)30-22/h2-3,5-6,22-24,30H,4,7-19H2,1H3/t22-,23+,24-,29-/m0/s1.

What are the key properties of (3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]?

(3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline] has a molecular weight of 473.67 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline] is sourced from PubChem (CID 172744560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).