tert-butyl N-[1-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-4-methylpiperidin-4-yl]carbamate

C49H63N7O6 — CID 170961775

IUPACtert-butyl N-[1-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-4-methylpiperidin-4-yl]carbamate
SMILESCn1cc(-c2ccc3nc(N4CCC(CN5CCC(C)(NC(=O)OC(C)(C)C)CC5)CC4)nc(C(COC4CCCCO4)(OC4CC4)c4ccccc4)c3c2)c2cc[nH]c2c1=O
InChIInChI=1S/C49H63N7O6/c1-47(2,3)62-46(58)53-48(4)21-26-55(27-22-48)30-33-19-24-56(25-20-33)45-51-40-17-14-34(39-31-54(5)44(57)42-37(39)18-23-50-42)29-38(40)43(52-45)49(61-36-15-16-36,35-11-7-6-8-12-35)32-60-41-13-9-10-28-59-41/h6-8,11-12,14,17-18,23,29,31,33,36,41,50H,9-10,13,15-16,19-22,24-28,30,32H2,1-5H3,(H,53,58)
InChIKeySIGJMVITPRGTTN-UHFFFAOYSA-N
MW846.09 g/mol
LogP8.04
Rot. Bonds12

About tert-butyl N-[1-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 170961775) has the molecular formula C49H63N7O6 and a molecular weight of 846.09 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-4-methylpiperidin-4-yl]carbamate
PubChem CID170961775
Molecular FormulaC49H63N7O6
Molecular Weight846.09 g/mol
Exact Mass845.48
IUPAC Nametert-butyl N-[1-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-4-methylpiperidin-4-yl]carbamate
SMILESCn1cc(-c2ccc3nc(N4CCC(CN5CCC(C)(NC(=O)OC(C)(C)C)CC5)CC4)nc(C(COC4CCCCO4)(OC4CC4)c4ccccc4)c3c2)c2cc[nH]c2c1=O
InChIInChI=1S/C49H63N7O6/c1-47(2,3)62-46(58)53-48(4)21-26-55(27-22-48)30-33-19-24-56(25-20-33)45-51-40-17-14-34(39-31-54(5)44(57)42-37(39)18-23-50-42)29-38(40)43(52-45)49(61-36-15-16-36,35-11-7-6-8-12-35)32-60-41-13-9-10-28-59-41/h6-8,11-12,14,17-18,23,29,31,33,36,41,50H,9-10,13,15-16,19-22,24-28,30,32H2,1-5H3,(H,53,58)
InChIKeySIGJMVITPRGTTN-UHFFFAOYSA-N
XLogP8.04
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.09
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[1-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-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-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-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-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-4-methylpiperidin-4-yl]carbamate (CID 170961775) is tert-butyl N-[1-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-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-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-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-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-4-methylpiperidin-4-yl]carbamate is Cn1cc(-c2ccc3nc(N4CCC(CN5CCC(C)(NC(=O)OC(C)(C)C)CC5)CC4)nc(C(COC4CCCCO4)(OC4CC4)c4ccccc4)c3c2)c2cc[nH]c2c1=O.
What is the InChIKey of tert-butyl N-[1-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is SIGJMVITPRGTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N7O6/c1-47(2,3)62-46(58)53-48(4)21-26-55(27-22-48)30-33-19-24-56(25-20-33)45-51-40-17-14-34(39-31-54(5)44(57)42-37(39)18-23-50-42)29-38(40)43(52-45)49(61-36-15-16-36,35-11-7-6-8-12-35)32-60-41-13-9-10-28-59-41/h6-8,11-12,14,17-18,23,29,31,33,36,41,50H,9-10,13,15-16,19-22,24-28,30,32H2,1-5H3,(H,53,58).
What are the key properties of tert-butyl N-[1-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[[1-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 846.09 g/mol, XLogP of 8.04, 12 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-2-(oxan-2-yloxy)-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]methyl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 170961775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).