7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one

C23H32N6O — CID 126896117

IUPAC7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one
SMILESO=C1CCCCC(CN2CCN(c3ccc4ncnc(N5CCCC5)c4c3)CC2)N1
InChIInChI=1S/C23H32N6O/c30-22-6-2-1-5-18(26-22)16-27-11-13-28(14-12-27)19-7-8-21-20(15-19)23(25-17-24-21)29-9-3-4-10-29/h7-8,15,17-18H,1-6,9-14,16H2,(H,26,30)
InChIKeyPADNUPWVAWGMQI-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.41
Rot. Bonds4

About 7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one

7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one (PubChem CID 126896117) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one
PubChem CID126896117
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one
SMILESO=C1CCCCC(CN2CCN(c3ccc4ncnc(N5CCCC5)c4c3)CC2)N1
InChIInChI=1S/C23H32N6O/c30-22-6-2-1-5-18(26-22)16-27-11-13-28(14-12-27)19-7-8-21-20(15-19)23(25-17-24-21)29-9-3-4-10-29/h7-8,15,17-18H,1-6,9-14,16H2,(H,26,30)
InChIKeyPADNUPWVAWGMQI-UHFFFAOYSA-N
XLogP2.41
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one with MolForge

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Related Compounds

7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one
CID 126895768
6-[[4-(4-cyclobutyloxyquinazolin-6-yl)piperazin-1-yl]methyl]piperidin-2-one
CID 126895349
6-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline
CID 126896083
6-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]piperidin-2-one
CID 126894338
6-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]morpholin-3-one
CID 126896200
1-[3-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 126896189
1-[2-[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 126896197
3-cyclopentyl-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898388
4-methyl-6-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]morpholin-3-one
CID 126896199
cyclopropyl-[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methanone
CID 126896004
3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898061
6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline
CID 126896112

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one?
The IUPAC name of 7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one (CID 126896117) is 7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one.
What is the SMILES notation for 7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one?
The canonical SMILES for 7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one is O=C1CCCCC(CN2CCN(c3ccc4ncnc(N5CCCC5)c4c3)CC2)N1.
What is the InChIKey of 7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one?
The InChIKey is PADNUPWVAWGMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c30-22-6-2-1-5-18(26-22)16-27-11-13-28(14-12-27)19-7-8-21-20(15-19)23(25-17-24-21)29-9-3-4-10-29/h7-8,15,17-18H,1-6,9-14,16H2,(H,26,30).
What are the key properties of 7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one?
7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one has a molecular weight of 408.55 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 126896117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).