tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate

C48H59F2N7O6 — CID 170961926

IUPACtert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCn1cc(-c2ccc3nc(N4CCC(N5CCC(C)(NC(=O)OC(C)(C)C)CC5)CC4)nc(C(COC4CCCCO4)(OC4CC4)c4cc(F)cc(F)c4)c3c2)c2cc[nH]c2c1=O
InChIInChI=1S/C48H59F2N7O6/c1-46(2,3)63-45(59)54-47(4)16-21-56(22-17-47)34-14-19-57(20-15-34)44-52-39-12-9-30(38-28-55(5)43(58)41-36(38)13-18-51-41)24-37(39)42(53-44)48(62-35-10-11-35,29-61-40-8-6-7-23-60-40)31-25-32(49)27-33(50)26-31/h9,12-13,18,24-28,34-35,40,51H,6-8,10-11,14-17,19-23,29H2,1-5H3,(H,54,59)
InChIKeyRCTKQHOIYYXIES-UHFFFAOYSA-N
MW868.04 g/mol
LogP8.07
Rot. Bonds11

About tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-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-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 170961926) has the molecular formula C48H59F2N7O6 and a molecular weight of 868.04 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-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-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID170961926
Molecular FormulaC48H59F2N7O6
Molecular Weight868.04 g/mol
Exact Mass867.45
IUPAC Nametert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCn1cc(-c2ccc3nc(N4CCC(N5CCC(C)(NC(=O)OC(C)(C)C)CC5)CC4)nc(C(COC4CCCCO4)(OC4CC4)c4cc(F)cc(F)c4)c3c2)c2cc[nH]c2c1=O
InChIInChI=1S/C48H59F2N7O6/c1-46(2,3)63-45(59)54-47(4)16-21-56(22-17-47)34-14-19-57(20-15-34)44-52-39-12-9-30(38-28-55(5)43(58)41-36(38)13-18-51-41)24-37(39)42(53-44)48(62-35-10-11-35,29-61-40-8-6-7-23-60-40)31-25-32(49)27-33(50)26-31/h9,12-13,18,24-28,34-35,40,51H,6-8,10-11,14-17,19-23,29H2,1-5H3,(H,54,59)
InChIKeyRCTKQHOIYYXIES-UHFFFAOYSA-N
XLogP8.07
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.04
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate with MolForge

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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-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-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-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate (CID 170961926) is tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-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-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-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-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate is Cn1cc(-c2ccc3nc(N4CCC(N5CCC(C)(NC(=O)OC(C)(C)C)CC5)CC4)nc(C(COC4CCCCO4)(OC4CC4)c4cc(F)cc(F)c4)c3c2)c2cc[nH]c2c1=O.
What is the InChIKey of tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is RCTKQHOIYYXIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59F2N7O6/c1-46(2,3)63-45(59)54-47(4)16-21-56(22-17-47)34-14-19-57(20-15-34)44-52-39-12-9-30(38-28-55(5)43(58)41-36(38)13-18-51-41)24-37(39)42(53-44)48(62-35-10-11-35,29-61-40-8-6-7-23-60-40)31-25-32(49)27-33(50)26-31/h9,12-13,18,24-28,34-35,40,51H,6-8,10-11,14-17,19-23,29H2,1-5H3,(H,54,59).
What are the key properties of tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-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-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 868.04 g/mol, XLogP of 8.07, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 170961926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).