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

C27H34ClN5O — CID 172754886

About 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-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-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] (PubChem CID 172754886) has the molecular formula C27H34ClN5O and a molecular weight of 480.06 g/mol. Its IUPAC name is 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-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-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
• PubChem CID: 172754886
• Molecular Formula: C27H34ClN5O
• Molecular Weight: 480.06 g/mol
• Exact Mass: 479.25
• IUPAC Name: 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CC4CC(C3)N4)n1)CCC1(CCc3c(Cl)cccc31)C2
• InChI: InChI=1S/C27H34ClN5O/c1-32-11-3-4-19(32)16-34-26-30-24-13-27(9-7-20-22(27)5-2-6-23(20)28)10-8-21(24)25(31-26)33-14-17-12-18(15-33)29-17/h2,5-6,17-19,29H,3-4,7-16H2,1H3/t17?,18?,19-,27?/m0/s1
• InChIKey: KWQDQWTUIMDXQQ-BHOXIDQHSA-N
• XLogP: 3.53
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.06
LogP ≤ 5	3.53
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-methylpyrrolidin-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-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] (CID 172754886) is 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] is CN1CCC[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-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?

The InChIKey is KWQDQWTUIMDXQQ-BHOXIDQHSA-N. The full InChI is InChI=1S/C27H34ClN5O/c1-32-11-3-4-19(32)16-34-26-30-24-13-27(9-7-20-22(27)5-2-6-23(20)28)10-8-21(24)25(31-26)33-14-17-12-18(15-33)29-17/h2,5-6,17-19,29H,3-4,7-16H2,1H3/t17?,18?,19-,27?/m0/s1.

What are the key properties of 7-chloro-4'-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2'-[[(2S)-1-methylpyrrolidin-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-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] has a molecular weight of 480.06 g/mol, XLogP of 3.53, 4 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-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] is sourced from PubChem (CID 172754886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).