(1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide

C20H28N4O — CID 100739061

IUPAC(1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC1CCN(c2ncnc3c2CCCC3)CC1)[C@@H]1CC=CCC1
InChIInChI=1S/C20H28N4O/c25-20(15-6-2-1-3-7-15)23-16-10-12-24(13-11-16)19-17-8-4-5-9-18(17)21-14-22-19/h1-2,14-16H,3-13H2,(H,23,25)/t15-/m1/s1
InChIKeyPHMBEJWDEPZLTQ-OAHLLOKOSA-N
MW340.47 g/mol
LogP2.80
Rot. Bonds3

About (1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide

(1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 100739061) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide
PubChem CID100739061
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC1CCN(c2ncnc3c2CCCC3)CC1)[C@@H]1CC=CCC1
InChIInChI=1S/C20H28N4O/c25-20(15-6-2-1-3-7-15)23-16-10-12-24(13-11-16)19-17-8-4-5-9-18(17)21-14-22-19/h1-2,14-16H,3-13H2,(H,23,25)/t15-/m1/s1
InChIKeyPHMBEJWDEPZLTQ-OAHLLOKOSA-N
XLogP2.80
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide (CID 100739061) is (1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide is O=C(NC1CCN(c2ncnc3c2CCCC3)CC1)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is PHMBEJWDEPZLTQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28N4O/c25-20(15-6-2-1-3-7-15)23-16-10-12-24(13-11-16)19-17-8-4-5-9-18(17)21-14-22-19/h1-2,14-16H,3-13H2,(H,23,25)/t15-/m1/s1.
What are the key properties of (1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 100739061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).