tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

C33H38ClN7O5 — CID 86716674

About tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 86716674) has the molecular formula C33H38ClN7O5 and a molecular weight of 648.16 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
• PubChem CID: 86716674
• Molecular Formula: C33H38ClN7O5
• Molecular Weight: 648.16 g/mol
• Exact Mass: 647.26
• IUPAC Name: tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
• SMILES: COc1cncc2nc(-c3ccncc3)nc(N3CCC(NC(=O)OC(C)(C)C)(C(=O)N[C@@H](CCO)c4ccc(Cl)cc4)CC3)c12
• InChI: InChI=1S/C33H38ClN7O5/c1-32(2,3)46-31(44)40-33(30(43)38-24(11-18-42)21-5-7-23(34)8-6-21)12-16-41(17-13-33)29-27-25(19-36-20-26(27)45-4)37-28(39-29)22-9-14-35-15-10-22/h5-10,14-15,19-20,24,42H,11-13,16-18H2,1-4H3,(H,38,43)(H,40,44)/t24-/m0/s1
• InChIKey: TYRIJBIFIPJLGA-DEOSSOPVSA-N
• XLogP: 4.85
• TPSA: 151.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.16
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 86716674) is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is COc1cncc2nc(-c3ccncc3)nc(N3CCC(NC(=O)OC(C)(C)C)(C(=O)N[C@@H](CCO)c4ccc(Cl)cc4)CC3)c12.

What is the InChIKey of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The InChIKey is TYRIJBIFIPJLGA-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H38ClN7O5/c1-32(2,3)46-31(44)40-33(30(43)38-24(11-18-42)21-5-7-23(34)8-6-21)12-16-41(17-13-33)29-27-25(19-36-20-26(27)45-4)37-28(39-29)22-9-14-35-15-10-22/h5-10,14-15,19-20,24,42H,11-13,16-18H2,1-4H3,(H,38,43)(H,40,44)/t24-/m0/s1.

What are the key properties of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 648.16 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 86716674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).