tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

C29H39N3O2 — CID 139524092

About tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 139524092) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
• PubChem CID: 139524092
• Molecular Formula: C29H39N3O2
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.30
• IUPAC Name: tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
• SMILES: C=C(CCC1(CCC)Cc2ccccc2[C@H]1NC(=O)OC(C)(C)C)c1cnc(C(=C)C)c(C)n1
• InChI: InChI=1S/C29H39N3O2/c1-9-15-29(16-14-20(4)24-18-30-25(19(2)3)21(5)31-24)17-22-12-10-11-13-23(22)26(29)32-27(33)34-28(6,7)8/h10-13,18,26H,2,4,9,14-17H2,1,3,5-8H3,(H,32,33)/t26-,29?/m1/s1
• InChIKey: YKMDGKSKZMTDIU-QZWVJJBASA-N
• XLogP: 7.22
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (CID 139524092) is tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is C=C(CCC1(CCC)Cc2ccccc2[C@H]1NC(=O)OC(C)(C)C)c1cnc(C(=C)C)c(C)n1.

What is the InChIKey of tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The InChIKey is YKMDGKSKZMTDIU-QZWVJJBASA-N. The full InChI is InChI=1S/C29H39N3O2/c1-9-15-29(16-14-20(4)24-18-30-25(19(2)3)21(5)31-24)17-22-12-10-11-13-23(22)26(29)32-27(33)34-28(6,7)8/h10-13,18,26H,2,4,9,14-17H2,1,3,5-8H3,(H,32,33)/t26-,29?/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[3-(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 139524092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).