4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile

C16H26ClN5O — CID 140882638

IUPAC4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile
SMILESCCC(=O)N1CCN(C2NCNC3CC(Cl)CCC32)CC1C#N
InChIInChI=1S/C16H26ClN5O/c1-2-15(23)22-6-5-21(9-12(22)8-18)16-13-4-3-11(17)7-14(13)19-10-20-16/h11-14,16,19-20H,2-7,9-10H2,1H3
InChIKeyPMLYMXGMKQIRHW-UHFFFAOYSA-N
MW339.87 g/mol
LogP0.69
Rot. Bonds2

About 4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile

4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile (PubChem CID 140882638) has the molecular formula C16H26ClN5O and a molecular weight of 339.87 g/mol. Its IUPAC name is 4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile
PubChem CID140882638
Molecular FormulaC16H26ClN5O
Molecular Weight339.87 g/mol
Exact Mass339.18
IUPAC Name4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile
SMILESCCC(=O)N1CCN(C2NCNC3CC(Cl)CCC32)CC1C#N
InChIInChI=1S/C16H26ClN5O/c1-2-15(23)22-6-5-21(9-12(22)8-18)16-13-4-3-11(17)7-14(13)19-10-20-16/h11-14,16,19-20H,2-7,9-10H2,1H3
InChIKeyPMLYMXGMKQIRHW-UHFFFAOYSA-N
XLogP0.69
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile?
The IUPAC name of 4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile (CID 140882638) is 4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile.
What is the SMILES notation for 4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile?
The canonical SMILES for 4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile is CCC(=O)N1CCN(C2NCNC3CC(Cl)CCC32)CC1C#N.
What is the InChIKey of 4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile?
The InChIKey is PMLYMXGMKQIRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN5O/c1-2-15(23)22-6-5-21(9-12(22)8-18)16-13-4-3-11(17)7-14(13)19-10-20-16/h11-14,16,19-20H,2-7,9-10H2,1H3.
What are the key properties of 4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile?
4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile has a molecular weight of 339.87 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl)-1-propanoylpiperazine-2-carbonitrile is sourced from PubChem (CID 140882638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).