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

C55H65F2N7O8S — CID 170962062

IUPACtert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7CCC(C)(NC(=O)OC(C)(C)C)CC7)CC6)nc(C(COC6CCCCO6)(OC6CC6)c6cc(F)cc(F)c6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C55H65F2N7O8S/c1-35-10-15-42(16-11-35)73(67,68)64-25-20-43-45(33-61(6)50(65)48(43)64)36-12-17-46-44(29-36)49(55(71-41-13-14-41,34-70-47-9-7-8-28-69-47)37-30-38(56)32-39(57)31-37)59-51(58-46)63-23-18-40(19-24-63)62-26-21-54(5,22-27-62)60-52(66)72-53(2,3)4/h10-12,15-17,20,25,29-33,40-41,47H,7-9,13-14,18-19,21-24,26-28,34H2,1-6H3,(H,60,66)
InChIKeyNEVFNZVSTSLAED-UHFFFAOYSA-N
MW1022.23 g/mol
LogP9.09
Rot. Bonds13

About tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[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-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 170962062) has the molecular formula C55H65F2N7O8S and a molecular weight of 1022.23 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-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[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-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID170962062
Molecular FormulaC55H65F2N7O8S
Molecular Weight1022.23 g/mol
Exact Mass1021.46
IUPAC Nametert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7CCC(C)(NC(=O)OC(C)(C)C)CC7)CC6)nc(C(COC6CCCCO6)(OC6CC6)c6cc(F)cc(F)c6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C55H65F2N7O8S/c1-35-10-15-42(16-11-35)73(67,68)64-25-20-43-45(33-61(6)50(65)48(43)64)36-12-17-46-44(29-36)49(55(71-41-13-14-41,34-70-47-9-7-8-28-69-47)37-30-38(56)32-39(57)31-37)59-51(58-46)63-23-18-40(19-24-63)62-26-21-54(5,22-27-62)60-52(66)72-53(2,3)4/h10-12,15-17,20,25,29-33,40-41,47H,7-9,13-14,18-19,21-24,26-28,34H2,1-6H3,(H,60,66)
InChIKeyNEVFNZVSTSLAED-UHFFFAOYSA-N
XLogP9.09
TPSA159.35 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.23
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[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-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[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-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate (CID 170962062) is tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[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-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[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-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7CCC(C)(NC(=O)OC(C)(C)C)CC7)CC6)nc(C(COC6CCCCO6)(OC6CC6)c6cc(F)cc(F)c6)c5c4)cn(C)c(=O)c32)cc1.
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-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is NEVFNZVSTSLAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65F2N7O8S/c1-35-10-15-42(16-11-35)73(67,68)64-25-20-43-45(33-61(6)50(65)48(43)64)36-12-17-46-44(29-36)49(55(71-41-13-14-41,34-70-47-9-7-8-28-69-47)37-30-38(56)32-39(57)31-37)59-51(58-46)63-23-18-40(19-24-63)62-26-21-54(5,22-27-62)60-52(66)72-53(2,3)4/h10-12,15-17,20,25,29-33,40-41,47H,7-9,13-14,18-19,21-24,26-28,34H2,1-6H3,(H,60,66).
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-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[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-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 1022.23 g/mol, XLogP of 9.09, 13 rotatable bonds, 1 hydrogen bond donors, and 14 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-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 170962062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).