tert-butyl N-[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]carbamate

C40H52F2IN5O5 — CID 170961992

IUPACtert-butyl N-[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]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4cc(F)cc(F)c4)c4cc(I)ccc4n3)CC2)CC1
InChIInChI=1S/C40H52F2IN5O5/c1-38(2,3)53-37(49)46-39(4)14-18-47(19-15-39)30-12-16-48(17-13-30)36-44-33-11-8-29(43)24-32(33)35(45-36)40(52-31-9-10-31,25-51-34-7-5-6-20-50-34)26-21-27(41)23-28(42)22-26/h8,11,21-24,30-31,34H,5-7,9-10,12-20,25H2,1-4H3,(H,46,49)
InChIKeyYRQGXYNLHYOWLC-UHFFFAOYSA-N
MW847.79 g/mol
LogP7.83
Rot. Bonds10

About tert-butyl N-[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]carbamate

tert-butyl N-[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]carbamate (PubChem CID 170961992) has the molecular formula C40H52F2IN5O5 and a molecular weight of 847.79 g/mol. Its IUPAC name is tert-butyl N-[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]carbamate.

Molecular Properties

Compound Nametert-butyl N-[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]carbamate
PubChem CID170961992
Molecular FormulaC40H52F2IN5O5
Molecular Weight847.79 g/mol
Exact Mass847.30
IUPAC Nametert-butyl N-[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]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4cc(F)cc(F)c4)c4cc(I)ccc4n3)CC2)CC1
InChIInChI=1S/C40H52F2IN5O5/c1-38(2,3)53-37(49)46-39(4)14-18-47(19-15-39)30-12-16-48(17-13-30)36-44-33-11-8-29(43)24-32(33)35(45-36)40(52-31-9-10-31,25-51-34-7-5-6-20-50-34)26-21-27(41)23-28(42)22-26/h8,11,21-24,30-31,34H,5-7,9-10,12-20,25H2,1-4H3,(H,46,49)
InChIKeyYRQGXYNLHYOWLC-UHFFFAOYSA-N
XLogP7.83
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.79
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[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]carbamate?
The IUPAC name of tert-butyl N-[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]carbamate (CID 170961992) is tert-butyl N-[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]carbamate.
What is the SMILES notation for tert-butyl N-[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]carbamate?
The canonical SMILES for tert-butyl N-[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]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4cc(F)cc(F)c4)c4cc(I)ccc4n3)CC2)CC1.
What is the InChIKey of tert-butyl N-[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]carbamate?
The InChIKey is YRQGXYNLHYOWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52F2IN5O5/c1-38(2,3)53-37(49)46-39(4)14-18-47(19-15-39)30-12-16-48(17-13-30)36-44-33-11-8-29(43)24-32(33)35(45-36)40(52-31-9-10-31,25-51-34-7-5-6-20-50-34)26-21-27(41)23-28(42)22-26/h8,11,21-24,30-31,34H,5-7,9-10,12-20,25H2,1-4H3,(H,46,49).
What are the key properties of tert-butyl N-[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]carbamate?
tert-butyl N-[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]carbamate has a molecular weight of 847.79 g/mol, XLogP of 7.83, 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-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 170961992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).