tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate

C40H53FIN5O5 — CID 170962040

IUPACtert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4ccc(F)cc4)c4cc(I)ccc4n3)CC2)CC1
InChIInChI=1S/C40H53FIN5O5/c1-38(2,3)52-37(48)45-39(4)18-22-46(23-19-39)30-16-20-47(21-17-30)36-43-33-15-12-29(42)25-32(33)35(44-36)40(51-31-13-14-31,27-8-10-28(41)11-9-27)26-50-34-7-5-6-24-49-34/h8-12,15,25,30-31,34H,5-7,13-14,16-24,26H2,1-4H3,(H,45,48)
InChIKeyDGBIPYXMHVAWGQ-UHFFFAOYSA-N
MW829.80 g/mol
LogP7.69
Rot. Bonds10

About tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 170962040) has the molecular formula C40H53FIN5O5 and a molecular weight of 829.80 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID170962040
Molecular FormulaC40H53FIN5O5
Molecular Weight829.80 g/mol
Exact Mass829.31
IUPAC Nametert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4ccc(F)cc4)c4cc(I)ccc4n3)CC2)CC1
InChIInChI=1S/C40H53FIN5O5/c1-38(2,3)52-37(48)45-39(4)18-22-46(23-19-39)30-16-20-47(21-17-30)36-43-33-15-12-29(42)25-32(33)35(44-36)40(51-31-13-14-31,27-8-10-28(41)11-9-27)26-50-34-7-5-6-24-49-34/h8-12,15,25,30-31,34H,5-7,13-14,16-24,26H2,1-4H3,(H,45,48)
InChIKeyDGBIPYXMHVAWGQ-UHFFFAOYSA-N
XLogP7.69
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.80
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate (CID 170962040) is tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4ccc(F)cc4)c4cc(I)ccc4n3)CC2)CC1.
What is the InChIKey of tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is DGBIPYXMHVAWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53FIN5O5/c1-38(2,3)52-37(48)45-39(4)18-22-46(23-19-39)30-16-20-47(21-17-30)36-43-33-15-12-29(42)25-32(33)35(44-36)40(51-31-13-14-31,27-8-10-28(41)11-9-27)26-50-34-7-5-6-24-49-34/h8-12,15,25,30-31,34H,5-7,13-14,16-24,26H2,1-4H3,(H,45,48).
What are the key properties of tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 829.80 g/mol, XLogP of 7.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 170962040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).