[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid

C36H44F2IN5O5 — CID 174231831

IUPAC[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCC1(NC(=O)O)CCN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4cc(F)cc(F)c4)c4cc(I)ccc4n3)CC2)CC1
InChIInChI=1S/C36H44F2IN5O5/c1-35(42-34(45)46)11-15-43(16-12-35)27-9-13-44(14-10-27)33-40-30-8-5-26(39)21-29(30)32(41-33)36(49-28-6-7-28,22-48-31-4-2-3-17-47-31)23-18-24(37)20-25(38)19-23/h5,8,18-21,27-28,31,42H,2-4,6-7,9-17,22H2,1H3,(H,45,46)
InChIKeyRXZJPQIQPXIAKF-UHFFFAOYSA-N
MW791.68 g/mol
LogP6.57
Rot. Bonds10

About [1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid

[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 174231831) has the molecular formula C36H44F2IN5O5 and a molecular weight of 791.68 g/mol. Its IUPAC name is [1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid
PubChem CID174231831
Molecular FormulaC36H44F2IN5O5
Molecular Weight791.68 g/mol
Exact Mass791.24
IUPAC Name[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCC1(NC(=O)O)CCN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4cc(F)cc(F)c4)c4cc(I)ccc4n3)CC2)CC1
InChIInChI=1S/C36H44F2IN5O5/c1-35(42-34(45)46)11-15-43(16-12-35)27-9-13-44(14-10-27)33-40-30-8-5-26(39)21-29(30)32(41-33)36(49-28-6-7-28,22-48-31-4-2-3-17-47-31)23-18-24(37)20-25(38)19-23/h5,8,18-21,27-28,31,42H,2-4,6-7,9-17,22H2,1H3,(H,45,46)
InChIKeyRXZJPQIQPXIAKF-UHFFFAOYSA-N
XLogP6.57
TPSA109.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.68
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid 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 [1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid?
The IUPAC name of [1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid (CID 174231831) is [1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid is CC1(NC(=O)O)CCN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4cc(F)cc(F)c4)c4cc(I)ccc4n3)CC2)CC1.
What is the InChIKey of [1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid?
The InChIKey is RXZJPQIQPXIAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2IN5O5/c1-35(42-34(45)46)11-15-43(16-12-35)27-9-13-44(14-10-27)33-40-30-8-5-26(39)21-29(30)32(41-33)36(49-28-6-7-28,22-48-31-4-2-3-17-47-31)23-18-24(37)20-25(38)19-23/h5,8,18-21,27-28,31,42H,2-4,6-7,9-17,22H2,1H3,(H,45,46).
What are the key properties of [1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid?
[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 791.68 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 174231831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).