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

C22H35Cl2N5O — CID 140882595

IUPAC(2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile
SMILESCCC(=O)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)C[C@H]1C#N
InChIInChI=1S/C22H35Cl2N5O/c1-2-21(30)29-8-7-28(12-16(29)11-25)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)26-13-27-22/h14-20,22,26-27H,2-10,12-13H2,1H3/t14?,15?,16-,17?,18?,19?,20?,22?/m1/s1
InChIKeyUDYNYDOEZXTTFA-LWJNZMAYSA-N
MW456.46 g/mol
LogP2.71
Rot. Bonds3

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

(2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile (PubChem CID 140882595) has the molecular formula C22H35Cl2N5O and a molecular weight of 456.46 g/mol. Its IUPAC name is (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile
PubChem CID140882595
Molecular FormulaC22H35Cl2N5O
Molecular Weight456.46 g/mol
Exact Mass455.22
IUPAC Name(2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile
SMILESCCC(=O)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)C[C@H]1C#N
InChIInChI=1S/C22H35Cl2N5O/c1-2-21(30)29-8-7-28(12-16(29)11-25)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)26-13-27-22/h14-20,22,26-27H,2-10,12-13H2,1H3/t14?,15?,16-,17?,18?,19?,20?,22?/m1/s1
InChIKeyUDYNYDOEZXTTFA-LWJNZMAYSA-N
XLogP2.71
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile?
The IUPAC name of (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile (CID 140882595) is (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile.
What is the SMILES notation for (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile?
The canonical SMILES for (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile is CCC(=O)N1CCN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)C[C@H]1C#N.
What is the InChIKey of (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile?
The InChIKey is UDYNYDOEZXTTFA-LWJNZMAYSA-N. The full InChI is InChI=1S/C22H35Cl2N5O/c1-2-21(30)29-8-7-28(12-16(29)11-25)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)26-13-27-22/h14-20,22,26-27H,2-10,12-13H2,1H3/t14?,15?,16-,17?,18?,19?,20?,22?/m1/s1.
What are the key properties of (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile?
(2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile has a molecular weight of 456.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-propanoylpiperazine-2-carbonitrile is sourced from PubChem (CID 140882595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).