tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate

C55H66FN7O8S — CID 170961762

IUPACtert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]7C)CC6)nc(C(COC6CCCCO6)(OC6CC6)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C55H66FN7O8S/c1-35-11-20-43(21-12-35)72(66,67)63-28-25-44-46(33-59(7)51(64)49(44)63)38-13-22-47-45(30-38)50(55(70-42-18-19-42,39-14-16-40(56)17-15-39)34-69-48-10-8-9-29-68-48)58-52(57-47)60-26-23-41(24-27-60)61-31-37(3)62(32-36(61)2)53(65)71-54(4,5)6/h11-17,20-22,25,28,30,33,36-37,41-42,48H,8-10,18-19,23-24,26-27,29,31-32,34H2,1-7H3/t36-,37+,48?,55?/m0/s1
InChIKeyUBNGBDLANFCJOH-YWHXZARPSA-N
MW1004.24 g/mol
LogP8.90
Rot. Bonds12

About tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 170961762) has the molecular formula C55H66FN7O8S and a molecular weight of 1004.24 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID170961762
Molecular FormulaC55H66FN7O8S
Molecular Weight1004.24 g/mol
Exact Mass1003.47
IUPAC Nametert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]7C)CC6)nc(C(COC6CCCCO6)(OC6CC6)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C55H66FN7O8S/c1-35-11-20-43(21-12-35)72(66,67)63-28-25-44-46(33-59(7)51(64)49(44)63)38-13-22-47-45(30-38)50(55(70-42-18-19-42,39-14-16-40(56)17-15-39)34-69-48-10-8-9-29-68-48)58-52(57-47)60-26-23-41(24-27-60)61-31-37(3)62(32-36(61)2)53(65)71-54(4,5)6/h11-17,20-22,25,28,30,33,36-37,41-42,48H,8-10,18-19,23-24,26-27,29,31-32,34H2,1-7H3/t36-,37+,48?,55?/m0/s1
InChIKeyUBNGBDLANFCJOH-YWHXZARPSA-N
XLogP8.90
TPSA150.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.24
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate (CID 170961762) is tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]7C)CC6)nc(C(COC6CCCCO6)(OC6CC6)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1.
What is the InChIKey of tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is UBNGBDLANFCJOH-YWHXZARPSA-N. The full InChI is InChI=1S/C55H66FN7O8S/c1-35-11-20-43(21-12-35)72(66,67)63-28-25-44-46(33-59(7)51(64)49(44)63)38-13-22-47-45(30-38)50(55(70-42-18-19-42,39-14-16-40(56)17-15-39)34-69-48-10-8-9-29-68-48)58-52(57-47)60-26-23-41(24-27-60)61-31-37(3)62(32-36(61)2)53(65)71-54(4,5)6/h11-17,20-22,25,28,30,33,36-37,41-42,48H,8-10,18-19,23-24,26-27,29,31-32,34H2,1-7H3/t36-,37+,48?,55?/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 1004.24 g/mol, XLogP of 8.90, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[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]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 170961762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).