2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C26H35N5O — CID 138594712

IUPAC2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCN1CCC[C@H]1CN1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIInChI=1S/C26H35N5O/c1-29-14-6-7-19(29)17-31-18-26(21-9-3-5-11-23(21)31)12-15-30(16-13-26)25-27-22-10-4-2-8-20(22)24(32)28-25/h3,5,9,11,19H,2,4,6-8,10,12-18H2,1H3,(H,27,28,32)/t19-/m0/s1
InChIKeyQSXLWRKGKXNIRK-IBGZPJMESA-N
MW433.60 g/mol
LogP3.10
Rot. Bonds3

About 2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 138594712) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID138594712
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCN1CCC[C@H]1CN1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIInChI=1S/C26H35N5O/c1-29-14-6-7-19(29)17-31-18-26(21-9-3-5-11-23(21)31)12-15-30(16-13-26)25-27-22-10-4-2-8-20(22)24(32)28-25/h3,5,9,11,19H,2,4,6-8,10,12-18H2,1H3,(H,27,28,32)/t19-/m0/s1
InChIKeyQSXLWRKGKXNIRK-IBGZPJMESA-N
XLogP3.10
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 138594712) is 2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is CN1CCC[C@H]1CN1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21.
What is the InChIKey of 2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is QSXLWRKGKXNIRK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35N5O/c1-29-14-6-7-19(29)17-31-18-26(21-9-3-5-11-23(21)31)12-15-30(16-13-26)25-27-22-10-4-2-8-20(22)24(32)28-25/h3,5,9,11,19H,2,4,6-8,10,12-18H2,1H3,(H,27,28,32)/t19-/m0/s1.
What are the key properties of 2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 433.60 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 138594712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).