tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate

C33H44N6O3 — CID 135992087

About tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate

tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate (PubChem CID 135992087) has the molecular formula C33H44N6O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate
• PubChem CID: 135992087
• Molecular Formula: C33H44N6O3
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.35
• IUPAC Name: tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate
• SMILES: CCCc1nc(-c2nn(C3CCCCO3)c3ccc(-c4cncc(CN(CC)C(=O)OC(C)(C)C)c4C)cc23)[nH]c1C
• InChI: InChI=1S/C33H44N6O3/c1-8-12-27-22(4)35-31(36-27)30-25-17-23(14-15-28(25)39(37-30)29-13-10-11-16-41-29)26-19-34-18-24(21(26)3)20-38(9-2)32(40)42-33(5,6)7/h14-15,17-19,29H,8-13,16,20H2,1-7H3,(H,35,36)
• InChIKey: QIYQSTOAMOFAOM-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate (CID 135992087) is tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate is CCCc1nc(-c2nn(C3CCCCO3)c3ccc(-c4cncc(CN(CC)C(=O)OC(C)(C)C)c4C)cc23)[nH]c1C.

What is the InChIKey of tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate?

The InChIKey is QIYQSTOAMOFAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O3/c1-8-12-27-22(4)35-31(36-27)30-25-17-23(14-15-28(25)39(37-30)29-13-10-11-16-41-29)26-19-34-18-24(21(26)3)20-38(9-2)32(40)42-33(5,6)7/h14-15,17-19,29H,8-13,16,20H2,1-7H3,(H,35,36).

What are the key properties of tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate?

tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate has a molecular weight of 572.75 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-ethyl-N-[[4-methyl-5-[3-(5-methyl-4-propyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 135992087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).