3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile

C26H32ClN5O4 — CID 158450776

IUPAC3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(C(=O)CCCCCC(=O)N2CCC(O)(Cn3cnc4cc(Cl)ccc4c3=O)CC2)C1
InChIInChI=1S/C26H32ClN5O4/c27-20-6-7-21-22(14-20)29-18-32(25(21)35)16-26(36)9-12-31(13-10-26)24(34)5-3-1-2-4-23(33)19-8-11-30(15-19)17-28/h6-7,14,18-19,36H,1-5,8-13,15-16H2
InChIKeyHDYKNYGNRJTGQE-UHFFFAOYSA-N
MW514.03 g/mol
LogP2.73
Rot. Bonds9

About 3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile

3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile (PubChem CID 158450776) has the molecular formula C26H32ClN5O4 and a molecular weight of 514.03 g/mol. Its IUPAC name is 3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile
PubChem CID158450776
Molecular FormulaC26H32ClN5O4
Molecular Weight514.03 g/mol
Exact Mass513.21
IUPAC Name3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(C(=O)CCCCCC(=O)N2CCC(O)(Cn3cnc4cc(Cl)ccc4c3=O)CC2)C1
InChIInChI=1S/C26H32ClN5O4/c27-20-6-7-21-22(14-20)29-18-32(25(21)35)16-26(36)9-12-31(13-10-26)24(34)5-3-1-2-4-23(33)19-8-11-30(15-19)17-28/h6-7,14,18-19,36H,1-5,8-13,15-16H2
InChIKeyHDYKNYGNRJTGQE-UHFFFAOYSA-N
XLogP2.73
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione
CID 161233530
2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide
CID 138513049
7-chloro-3-[[1-[3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]quinazolin-4-one
CID 138512908
1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione
CID 158798517
N-benzyl-4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 138512888
4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxy-N-methyl-N-[(1R)-1-phenylethyl]piperidine-1-carboxamide
CID 155263347
4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxy-N-methyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
CID 138513046
7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one
CID 167256111
9-chloro-N-[2-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 138513091
(3R)-1-[2-(7-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxamide
CID 39011474
2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione
CID 158510839
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(2,4-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436808

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile (CID 158450776) is 3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile is N#CN1CCC(C(=O)CCCCCC(=O)N2CCC(O)(Cn3cnc4cc(Cl)ccc4c3=O)CC2)C1.
What is the InChIKey of 3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile?
The InChIKey is HDYKNYGNRJTGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O4/c27-20-6-7-21-22(14-20)29-18-32(25(21)35)16-26(36)9-12-31(13-10-26)24(34)5-3-1-2-4-23(33)19-8-11-30(15-19)17-28/h6-7,14,18-19,36H,1-5,8-13,15-16H2.
What are the key properties of 3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile?
3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile has a molecular weight of 514.03 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-oxoheptanoyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 158450776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).