(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

C36H45FIN5O5 — CID 174207724

IUPAC(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4cccc(F)c4)c4cc(I)ccc4n3)CC2)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C36H45FIN5O5/c1-23-21-43(35(44)45)24(2)20-42(23)28-13-15-41(16-14-28)34-39-31-12-9-27(38)19-30(31)33(40-34)36(48-29-10-11-29,25-6-5-7-26(37)18-25)22-47-32-8-3-4-17-46-32/h5-7,9,12,18-19,23-24,28-29,32H,3-4,8,10-11,13-17,20-22H2,1-2H3,(H,44,45)/t23-,24+,32?,36?/m0/s1
InChIKeyWPCWECWJCBCFSP-BNKNUOKDSA-N
MW773.69 g/mol
LogP6.38
Rot. Bonds9

About (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 174207724) has the molecular formula C36H45FIN5O5 and a molecular weight of 773.69 g/mol. Its IUPAC name is (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID174207724
Molecular FormulaC36H45FIN5O5
Molecular Weight773.69 g/mol
Exact Mass773.24
IUPAC Name(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4cccc(F)c4)c4cc(I)ccc4n3)CC2)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C36H45FIN5O5/c1-23-21-43(35(44)45)24(2)20-42(23)28-13-15-41(16-14-28)34-39-31-12-9-27(38)19-30(31)33(40-34)36(48-29-10-11-29,25-6-5-7-26(37)18-25)22-47-32-8-3-4-17-46-32/h5-7,9,12,18-19,23-24,28-29,32H,3-4,8,10-11,13-17,20-22H2,1-2H3,(H,44,45)/t23-,24+,32?,36?/m0/s1
InChIKeyWPCWECWJCBCFSP-BNKNUOKDSA-N
XLogP6.38
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.69
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic 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 (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 174207724) is (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4cccc(F)c4)c4cc(I)ccc4n3)CC2)[C@@H](C)CN1C(=O)O.
What is the InChIKey of (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is WPCWECWJCBCFSP-BNKNUOKDSA-N. The full InChI is InChI=1S/C36H45FIN5O5/c1-23-21-43(35(44)45)24(2)20-42(23)28-13-15-41(16-14-28)34-39-31-12-9-27(38)19-30(31)33(40-34)36(48-29-10-11-29,25-6-5-7-26(37)18-25)22-47-32-8-3-4-17-46-32/h5-7,9,12,18-19,23-24,28-29,32H,3-4,8,10-11,13-17,20-22H2,1-2H3,(H,44,45)/t23-,24+,32?,36?/m0/s1.
What are the key properties of (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 773.69 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 174207724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).