N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine

C31H37N3O3 — CID 101397890

IUPACN-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine
SMILESCOc1cc2ncnc(Oc3ccc(C#CCN(C4CCCCC4)C4CCCCC4)cc3)c2cc1OC
InChIInChI=1S/C31H37N3O3/c1-35-29-20-27-28(21-30(29)36-2)32-22-33-31(27)37-26-17-15-23(16-18-26)10-9-19-34(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h15-18,20-22,24-25H,3-8,11-14,19H2,1-2H3
InChIKeySHGIFHAAKXYTHW-UHFFFAOYSA-N
MW499.66 g/mol
LogP6.76
Rot. Bonds7

About N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine

N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine (PubChem CID 101397890) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine.

Molecular Properties

Compound NameN-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine
PubChem CID101397890
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC NameN-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine
SMILESCOc1cc2ncnc(Oc3ccc(C#CCN(C4CCCCC4)C4CCCCC4)cc3)c2cc1OC
InChIInChI=1S/C31H37N3O3/c1-35-29-20-27-28(21-30(29)36-2)32-22-33-31(27)37-26-17-15-23(16-18-26)10-9-19-34(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h15-18,20-22,24-25H,3-8,11-14,19H2,1-2H3
InChIKeySHGIFHAAKXYTHW-UHFFFAOYSA-N
XLogP6.76
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine?
The IUPAC name of N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine (CID 101397890) is N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine.
What is the SMILES notation for N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine?
The canonical SMILES for N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine is COc1cc2ncnc(Oc3ccc(C#CCN(C4CCCCC4)C4CCCCC4)cc3)c2cc1OC.
What is the InChIKey of N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine?
The InChIKey is SHGIFHAAKXYTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-35-29-20-27-28(21-30(29)36-2)32-22-33-31(27)37-26-17-15-23(16-18-26)10-9-19-34(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h15-18,20-22,24-25H,3-8,11-14,19H2,1-2H3.
What are the key properties of N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine?
N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine has a molecular weight of 499.66 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine is sourced from PubChem (CID 101397890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).