7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]

C29H38ClN5O — CID 172816455

About 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]

7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] (PubChem CID 172816455) has the molecular formula C29H38ClN5O and a molecular weight of 508.11 g/mol. Its IUPAC name is 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline].

Molecular Properties

• Compound Name: 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
• PubChem CID: 172816455
• Molecular Formula: C29H38ClN5O
• Molecular Weight: 508.11 g/mol
• Exact Mass: 507.28
• IUPAC Name: 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
• SMILES: CC(C)N1CCC[C@H]1COc1nc2c(c(N3CC4CC(C3)N4)n1)CCC1(CCc3c(Cl)cccc31)C2
• InChI: InChI=1S/C29H38ClN5O/c1-18(2)35-12-4-5-21(35)17-36-28-32-26-14-29(10-8-22-24(29)6-3-7-25(22)30)11-9-23(26)27(33-28)34-15-19-13-20(16-34)31-19/h3,6-7,18-21,31H,4-5,8-17H2,1-2H3/t19?,20?,21-,29?/m0/s1
• InChIKey: SWJGRXAPIGDOBD-NEOHFSKUSA-N
• XLogP: 4.30
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.11
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?

The IUPAC name of 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] (CID 172816455) is 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline].

What is the SMILES notation for 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?

The canonical SMILES for 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] is CC(C)N1CCC[C@H]1COc1nc2c(c(N3CC4CC(C3)N4)n1)CCC1(CCc3c(Cl)cccc31)C2.

What is the InChIKey of 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?

The InChIKey is SWJGRXAPIGDOBD-NEOHFSKUSA-N. The full InChI is InChI=1S/C29H38ClN5O/c1-18(2)35-12-4-5-21(35)17-36-28-32-26-14-29(10-8-22-24(29)6-3-7-25(22)30)11-9-23(26)27(33-28)34-15-19-13-20(16-34)31-19/h3,6-7,18-21,31H,4-5,8-17H2,1-2H3/t19?,20?,21-,29?/m0/s1.

What are the key properties of 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?

7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] has a molecular weight of 508.11 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] is sourced from PubChem (CID 172816455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).