tert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

C34H40N2O2 — CID 163624377

IUPACtert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
SMILESC=C(c1ccccc1)c1ccc(C(=C)CCC2(CCC)Cc3ccccc3C2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C34H40N2O2/c1-7-20-34(22-27-15-11-12-16-29(27)31(34)36-32(37)38-33(4,5)6)21-19-24(2)30-18-17-28(23-35-30)25(3)26-13-9-8-10-14-26/h8-18,23,31H,2-3,7,19-22H2,1,4-6H3,(H,36,37)
InChIKeyHQVSTOZZAJTDRG-UHFFFAOYSA-N
MW508.71 g/mol
LogP8.55
Rot. Bonds9

About tert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

tert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 163624377) has the molecular formula C34H40N2O2 and a molecular weight of 508.71 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID163624377
Molecular FormulaC34H40N2O2
Molecular Weight508.71 g/mol
Exact Mass508.31
IUPAC Nametert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
SMILESC=C(c1ccccc1)c1ccc(C(=C)CCC2(CCC)Cc3ccccc3C2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C34H40N2O2/c1-7-20-34(22-27-15-11-12-16-29(27)31(34)36-32(37)38-33(4,5)6)21-19-24(2)30-18-17-28(23-35-30)25(3)26-13-9-8-10-14-26/h8-18,23,31H,2-3,7,19-22H2,1,4-6H3,(H,36,37)
InChIKeyHQVSTOZZAJTDRG-UHFFFAOYSA-N
XLogP8.55
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (CID 163624377) is tert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is C=C(c1ccccc1)c1ccc(C(=C)CCC2(CCC)Cc3ccccc3C2NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is HQVSTOZZAJTDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O2/c1-7-20-34(22-27-15-11-12-16-29(27)31(34)36-32(37)38-33(4,5)6)21-19-24(2)30-18-17-28(23-35-30)25(3)26-13-9-8-10-14-26/h8-18,23,31H,2-3,7,19-22H2,1,4-6H3,(H,36,37).
What are the key properties of tert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
tert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 508.71 g/mol, XLogP of 8.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[5-(1-phenylethenyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 163624377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).