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

C55H66FN7O8S — CID 170961801

IUPACtert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C55H66FN7O8S/c1-36-10-19-42(20-11-36)72(66,67)63-29-24-43-45(34-60(6)50(64)48(43)63)37-12-21-46-44(33-37)49(55(70-41-17-18-41,38-13-15-39(56)16-14-38)35-69-47-9-7-8-32-68-47)58-51(57-46)62-27-22-40(23-28-62)61-30-25-54(5,26-31-61)59-52(65)71-53(2,3)4/h10-16,19-21,24,29,33-34,40-41,47H,7-9,17-18,22-23,25-28,30-32,35H2,1-6H3,(H,59,65)
InChIKeyHHMBBHPDMDFRGJ-UHFFFAOYSA-N
MW1004.24 g/mol
LogP8.95
Rot. Bonds13

About tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 170961801) has the molecular formula C55H66FN7O8S and a molecular weight of 1004.24 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-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-(4-fluorophenyl)-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 CID170961801
Molecular FormulaC55H66FN7O8S
Molecular Weight1004.24 g/mol
Exact Mass1003.47
IUPAC Nametert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C55H66FN7O8S/c1-36-10-19-42(20-11-36)72(66,67)63-29-24-43-45(34-60(6)50(64)48(43)63)37-12-21-46-44(33-37)49(55(70-41-17-18-41,38-13-15-39(56)16-14-38)35-69-47-9-7-8-32-68-47)58-51(57-46)62-27-22-40(23-28-62)61-30-25-54(5,26-31-61)59-52(65)71-53(2,3)4/h10-16,19-21,24,29,33-34,40-41,47H,7-9,17-18,22-23,25-28,30-32,35H2,1-6H3,(H,59,65)
InChIKeyHHMBBHPDMDFRGJ-UHFFFAOYSA-N
XLogP8.95
TPSA159.35 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.24
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-(4-fluorophenyl)-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 170961801) is tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1.
What is the InChIKey of tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-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 HHMBBHPDMDFRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H66FN7O8S/c1-36-10-19-42(20-11-36)72(66,67)63-29-24-43-45(34-60(6)50(64)48(43)63)37-12-21-46-44(33-37)49(55(70-41-17-18-41,38-13-15-39(56)16-14-38)35-69-47-9-7-8-32-68-47)58-51(57-46)62-27-22-40(23-28-62)61-30-25-54(5,26-31-61)59-52(65)71-53(2,3)4/h10-16,19-21,24,29,33-34,40-41,47H,7-9,17-18,22-23,25-28,30-32,35H2,1-6H3,(H,59,65).
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-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-(4-fluorophenyl)-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 1004.24 g/mol, XLogP of 8.95, 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-(4-fluorophenyl)-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 170961801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).