[(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate

C30H40N4O3 — CID 46239761

IUPAC[(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate
SMILESCN(C(=O)OC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIInChI=1S/C30H40N4O3/c1-33(24-13-7-3-8-14-24)30(35)36-21-28(22-11-5-2-6-12-22)34-20-23-19-26(17-18-27(23)32-29(34)31)37-25-15-9-4-10-16-25/h4,9-10,15-19,22,24,28H,2-3,5-8,11-14,20-21H2,1H3,(H2,31,32)/t28-/m0/s1
InChIKeyXFADZMKHUVUZNL-NDEPHWFRSA-N
MW504.68 g/mol
LogP6.59
Rot. Bonds7

About [(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate

[(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate (PubChem CID 46239761) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is [(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate.

Molecular Properties

Compound Name[(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate
PubChem CID46239761
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Name[(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate
SMILESCN(C(=O)OC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIInChI=1S/C30H40N4O3/c1-33(24-13-7-3-8-14-24)30(35)36-21-28(22-11-5-2-6-12-22)34-20-23-19-26(17-18-27(23)32-29(34)31)37-25-15-9-4-10-16-25/h4,9-10,15-19,22,24,28H,2-3,5-8,11-14,20-21H2,1H3,(H2,31,32)/t28-/m0/s1
InChIKeyXFADZMKHUVUZNL-NDEPHWFRSA-N
XLogP6.59
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate?
The IUPAC name of [(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate (CID 46239761) is [(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate.
What is the SMILES notation for [(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate?
The canonical SMILES for [(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate is CN(C(=O)OC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1.
What is the InChIKey of [(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate?
The InChIKey is XFADZMKHUVUZNL-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-33(24-13-7-3-8-14-24)30(35)36-21-28(22-11-5-2-6-12-22)34-20-23-19-26(17-18-27(23)32-29(34)31)37-25-15-9-4-10-16-25/h4,9-10,15-19,22,24,28H,2-3,5-8,11-14,20-21H2,1H3,(H2,31,32)/t28-/m0/s1.
What are the key properties of [(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate?
[(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate has a molecular weight of 504.68 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-2-cyclohexylethyl] N-cyclohexyl-N-methylcarbamate is sourced from PubChem (CID 46239761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).