[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid

C36H45FIN5O5 — CID 174206010

IUPAC[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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)c4ccc(F)cc4)c4cc(I)ccc4n3)CC2)CC1
InChIInChI=1S/C36H45FIN5O5/c1-35(41-34(44)45)15-19-42(20-16-35)27-13-17-43(18-14-27)33-39-30-12-9-26(38)22-29(30)32(40-33)36(48-28-10-11-28,24-5-7-25(37)8-6-24)23-47-31-4-2-3-21-46-31/h5-9,12,22,27-28,31,41H,2-4,10-11,13-21,23H2,1H3,(H,44,45)
InChIKeyDKIJUQCHBGHGEG-UHFFFAOYSA-N
MW773.69 g/mol
LogP6.43
Rot. Bonds10

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

[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 174206010) has the molecular formula C36H45FIN5O5 and a molecular weight of 773.69 g/mol. Its IUPAC name is [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid
PubChem CID174206010
Molecular FormulaC36H45FIN5O5
Molecular Weight773.69 g/mol
Exact Mass773.24
IUPAC Name[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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)c4ccc(F)cc4)c4cc(I)ccc4n3)CC2)CC1
InChIInChI=1S/C36H45FIN5O5/c1-35(41-34(44)45)15-19-42(20-16-35)27-13-17-43(18-14-27)33-39-30-12-9-26(38)22-29(30)32(40-33)36(48-28-10-11-28,24-5-7-25(37)8-6-24)23-47-31-4-2-3-21-46-31/h5-9,12,22,27-28,31,41H,2-4,10-11,13-21,23H2,1H3,(H,44,45)
InChIKeyDKIJUQCHBGHGEG-UHFFFAOYSA-N
XLogP6.43
TPSA109.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.69
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid (CID 174206010) is [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)c4ccc(F)cc4)c4cc(I)ccc4n3)CC2)CC1.
What is the InChIKey of [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid?
The InChIKey is DKIJUQCHBGHGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FIN5O5/c1-35(41-34(44)45)15-19-42(20-16-35)27-13-17-43(18-14-27)33-39-30-12-9-26(38)22-29(30)32(40-33)36(48-28-10-11-28,24-5-7-25(37)8-6-24)23-47-31-4-2-3-21-46-31/h5-9,12,22,27-28,31,41H,2-4,10-11,13-21,23H2,1H3,(H,44,45).
What are the key properties of [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid?
[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 773.69 g/mol, XLogP of 6.43, 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-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 174206010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).