tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-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

C55H67N7O8S — CID 170962141

About tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-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-2-(oxan-2-yloxy)-1-phenylethyl]-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 170962141) has the molecular formula C55H67N7O8S and a molecular weight of 986.25 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-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 Name: tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-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: 170962141
• Molecular Formula: C55H67N7O8S
• Molecular Weight: 986.25 g/mol
• Exact Mass: 985.48
• IUPAC Name: tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-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
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7CCC(C)(NC(=O)OC(C)(C)C)CC7)CC6)nc(C(COC6CCCCO6)(OC6CC6)c6ccccc6)c5c4)cn(C)c(=O)c32)cc1
• InChI: InChI=1S/C55H67N7O8S/c1-37-15-20-42(21-16-37)71(65,66)62-30-25-43-45(35-59(6)50(63)48(43)62)38-17-22-46-44(34-38)49(55(69-41-18-19-41,39-12-8-7-9-13-39)36-68-47-14-10-11-33-67-47)57-51(56-46)61-28-23-40(24-29-61)60-31-26-54(5,27-32-60)58-52(64)70-53(2,3)4/h7-9,12-13,15-17,20-22,25,30,34-35,40-41,47H,10-11,14,18-19,23-24,26-29,31-33,36H2,1-6H3,(H,58,64)
• InChIKey: YYCWNPVXRZUYAE-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 159.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.25
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-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-2-(oxan-2-yloxy)-1-phenylethyl]-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 170962141) is tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-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-2-(oxan-2-yloxy)-1-phenylethyl]-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-2-(oxan-2-yloxy)-1-phenylethyl]-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)c6ccccc6)c5c4)cn(C)c(=O)c32)cc1.

What is the InChIKey of tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-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 YYCWNPVXRZUYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67N7O8S/c1-37-15-20-42(21-16-37)71(65,66)62-30-25-43-45(35-59(6)50(63)48(43)62)38-17-22-46-44(34-38)49(55(69-41-18-19-41,39-12-8-7-9-13-39)36-68-47-14-10-11-33-67-47)57-51(56-46)61-28-23-40(24-29-61)60-31-26-54(5,27-32-60)58-52(64)70-53(2,3)4/h7-9,12-13,15-17,20-22,25,30,34-35,40-41,47H,10-11,14,18-19,23-24,26-29,31-33,36H2,1-6H3,(H,58,64).

What are the key properties of tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-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-2-(oxan-2-yloxy)-1-phenylethyl]-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 986.25 g/mol, XLogP of 8.81, 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-2-(oxan-2-yloxy)-1-phenylethyl]-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 170962141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).