tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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

C48H60FN7O6 — CID 170961894

IUPACtert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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)c4ccc(F)cc4)c3c2)c2cc[nH]c2c1=O
InChIInChI=1S/C48H60FN7O6/c1-46(2,3)62-45(58)53-47(4)20-25-55(26-21-47)34-18-23-56(24-19-34)44-51-39-16-9-31(38-29-54(5)43(57)41-36(38)17-22-50-41)28-37(39)42(52-44)48(61-35-14-15-35,32-10-12-33(49)13-11-32)30-60-40-8-6-7-27-59-40/h9-13,16-17,22,28-29,34-35,40,50H,6-8,14-15,18-21,23-27,30H2,1-5H3,(H,53,58)
InChIKeyLXRIEDTUYDLPCM-UHFFFAOYSA-N
MW850.05 g/mol
LogP7.93
Rot. Bonds11

About tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 170961894) has the molecular formula C48H60FN7O6 and a molecular weight of 850.05 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 CID170961894
Molecular FormulaC48H60FN7O6
Molecular Weight850.05 g/mol
Exact Mass849.46
IUPAC Nametert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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)c4ccc(F)cc4)c3c2)c2cc[nH]c2c1=O
InChIInChI=1S/C48H60FN7O6/c1-46(2,3)62-45(58)53-47(4)20-25-55(26-21-47)34-18-23-56(24-19-34)44-51-39-16-9-31(38-29-54(5)43(57)41-36(38)17-22-50-41)28-37(39)42(52-44)48(61-35-14-15-35,32-10-12-33(49)13-11-32)30-60-40-8-6-7-27-59-40/h9-13,16-17,22,28-29,34-35,40,50H,6-8,14-15,18-21,23-27,30H2,1-5H3,(H,53,58)
InChIKeyLXRIEDTUYDLPCM-UHFFFAOYSA-N
XLogP7.93
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.05
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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 170961894) is tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)c4ccc(F)cc4)c3c2)c2cc[nH]c2c1=O.
What is the InChIKey of tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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 LXRIEDTUYDLPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60FN7O6/c1-46(2,3)62-45(58)53-47(4)20-25-55(26-21-47)34-18-23-56(24-19-34)44-51-39-16-9-31(38-29-54(5)43(57)41-36(38)17-22-50-41)28-37(39)42(52-44)48(61-35-14-15-35,32-10-12-33(49)13-11-32)30-60-40-8-6-7-27-59-40/h9-13,16-17,22,28-29,34-35,40,50H,6-8,14-15,18-21,23-27,30H2,1-5H3,(H,53,58).
What are the key properties of tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 850.05 g/mol, XLogP of 7.93, 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-(4-fluorophenyl)-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 170961894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).