tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate

C37H45N7O5 — CID 169151055

About tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate (PubChem CID 169151055) has the molecular formula C37H45N7O5 and a molecular weight of 667.81 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate
• PubChem CID: 169151055
• Molecular Formula: C37H45N7O5
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.35
• IUPAC Name: tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate
• SMILES: COc1ccc(CNc2nc3c(OC)cccc3c3nc(C4CCC(c5ccc(C(C)(C)NC(=O)OC(C)(C)C)cn5)C4)nn23)c(OC)c1
• InChI: InChI=1S/C37H45N7O5/c1-36(2,3)49-35(45)42-37(4,5)25-15-17-28(38-21-25)22-12-13-23(18-22)32-41-33-27-10-9-11-29(47-7)31(27)40-34(44(33)43-32)39-20-24-14-16-26(46-6)19-30(24)48-8/h9-11,14-17,19,21-23H,12-13,18,20H2,1-8H3,(H,39,40)(H,42,45)
• InChIKey: LBIOQFFFOZSJES-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 134.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate (CID 169151055) is tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate is COc1ccc(CNc2nc3c(OC)cccc3c3nc(C4CCC(c5ccc(C(C)(C)NC(=O)OC(C)(C)C)cn5)C4)nn23)c(OC)c1.

What is the InChIKey of tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate?

The InChIKey is LBIOQFFFOZSJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N7O5/c1-36(2,3)49-35(45)42-37(4,5)25-15-17-28(38-21-25)22-12-13-23(18-22)32-41-33-27-10-9-11-29(47-7)31(27)40-34(44(33)43-32)39-20-24-14-16-26(46-6)19-30(24)48-8/h9-11,14-17,19,21-23H,12-13,18,20H2,1-8H3,(H,39,40)(H,42,45).

What are the key properties of tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate?

tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate has a molecular weight of 667.81 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[6-[3-[5-[(2,4-dimethoxyphenyl)methylamino]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]cyclopentyl]-3-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 169151055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).