N-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine

C37H47N5O-2 — CID 91161583

IUPACN-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine
SMILESC=[C-]n1cc(CN(CCCC(C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3[N-]C2=C)C2CCCCC2)cn1
InChIInChI=1S/C37H47N5O/c1-3-41-27-30(25-38-41)26-40(33-16-9-5-10-17-33)23-13-20-37(31-14-7-4-8-15-31)42-28-32-24-35(21-22-36(32)39-29(42)2)43-34-18-11-6-12-19-34/h6,11-12,18-19,21-22,24-25,27,31,33,37H,1-2,4-5,7-10,13-17,20,23,26,28H2/q-2
InChIKeyBVWOWURUDQPUFI-UHFFFAOYSA-N
MW577.82 g/mol
LogP9.33
Rot. Bonds12

About N-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine

N-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine (PubChem CID 91161583) has the molecular formula C37H47N5O-2 and a molecular weight of 577.82 g/mol. Its IUPAC name is N-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine
PubChem CID91161583
Molecular FormulaC37H47N5O-2
Molecular Weight577.82 g/mol
Exact Mass577.38
IUPAC NameN-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine
SMILESC=[C-]n1cc(CN(CCCC(C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3[N-]C2=C)C2CCCCC2)cn1
InChIInChI=1S/C37H47N5O/c1-3-41-27-30(25-38-41)26-40(33-16-9-5-10-17-33)23-13-20-37(31-14-7-4-8-15-31)42-28-32-24-35(21-22-36(32)39-29(42)2)43-34-18-11-6-12-19-34/h6,11-12,18-19,21-22,24-25,27,31,33,37H,1-2,4-5,7-10,13-17,20,23,26,28H2/q-2
InChIKeyBVWOWURUDQPUFI-UHFFFAOYSA-N
XLogP9.33
TPSA47.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.82
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine?
The IUPAC name of N-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine (CID 91161583) is N-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine.
What is the SMILES notation for N-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine?
The canonical SMILES for N-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine is C=[C-]n1cc(CN(CCCC(C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3[N-]C2=C)C2CCCCC2)cn1.
What is the InChIKey of N-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine?
The InChIKey is BVWOWURUDQPUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O/c1-3-41-27-30(25-38-41)26-40(33-16-9-5-10-17-33)23-13-20-37(31-14-7-4-8-15-31)42-28-32-24-35(21-22-36(32)39-29(42)2)43-34-18-11-6-12-19-34/h6,11-12,18-19,21-22,24-25,27,31,33,37H,1-2,4-5,7-10,13-17,20,23,26,28H2/q-2.
What are the key properties of N-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine?
N-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine has a molecular weight of 577.82 g/mol, XLogP of 9.33, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclohexyl-4-(2-methylidene-6-phenoxy-4H-quinazolin-1-id-3-yl)butyl]-N-[(1-ethenylpyrazol-4-yl)methyl]cyclohexanamine is sourced from PubChem (CID 91161583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).