1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one

C25H34N4O3 — CID 159012121

IUPAC1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
SMILESC=C(C)C(O)C1(O)CCC(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CC1
InChIInChI=1S/C25H34N4O3/c1-16(2)23(31)25(32)8-6-19(7-9-25)29-13-18(14-29)11-20(30)12-26-24-21-10-17(3)4-5-22(21)27-15-28-24/h4-5,10,15,18-19,23,31-32H,1,6-9,11-14H2,2-3H3,(H,26,27,28)
InChIKeyQVVKLUYLYIPIIA-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.85
Rot. Bonds8

About 1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one

1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one (PubChem CID 159012121) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one.

Molecular Properties

Compound Name1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
PubChem CID159012121
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one
SMILESC=C(C)C(O)C1(O)CCC(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CC1
InChIInChI=1S/C25H34N4O3/c1-16(2)23(31)25(32)8-6-19(7-9-25)29-13-18(14-29)11-20(30)12-26-24-21-10-17(3)4-5-22(21)27-15-28-24/h4-5,10,15,18-19,23,31-32H,1,6-9,11-14H2,2-3H3,(H,26,27,28)
InChIKeyQVVKLUYLYIPIIA-UHFFFAOYSA-N
XLogP2.85
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one?
The IUPAC name of 1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one (CID 159012121) is 1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one.
What is the SMILES notation for 1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one?
The canonical SMILES for 1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one is C=C(C)C(O)C1(O)CCC(N2CC(CC(=O)CNc3ncnc4ccc(C)cc34)C2)CC1.
What is the InChIKey of 1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one?
The InChIKey is QVVKLUYLYIPIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-16(2)23(31)25(32)8-6-19(7-9-25)29-13-18(14-29)11-20(30)12-26-24-21-10-17(3)4-5-22(21)27-15-28-24/h4-5,10,15,18-19,23,31-32H,1,6-9,11-14H2,2-3H3,(H,26,27,28).
What are the key properties of 1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one?
1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one has a molecular weight of 438.57 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-hydroxy-4-(1-hydroxy-2-methylprop-2-enyl)cyclohexyl]azetidin-3-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-2-one is sourced from PubChem (CID 159012121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).