tert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

C28H38N2O2 — CID 139524425

IUPACtert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
SMILESC=C(CCC1(CCC)Cc2ccccc2[C@H]1NC(=O)OC(C)(C)C)c1nccc(C)c1C
InChIInChI=1S/C28H38N2O2/c1-8-15-28(16-13-20(3)24-21(4)19(2)14-17-29-24)18-22-11-9-10-12-23(22)25(28)30-26(31)32-27(5,6)7/h9-12,14,17,25H,3,8,13,15-16,18H2,1-2,4-7H3,(H,30,31)/t25-,28?/m1/s1
InChIKeyCQUOPYJEDJRTHE-RXVAYIKUSA-N
MW434.62 g/mol
LogP7.10
Rot. Bonds7

About tert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

tert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 139524425) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID139524425
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Nametert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
SMILESC=C(CCC1(CCC)Cc2ccccc2[C@H]1NC(=O)OC(C)(C)C)c1nccc(C)c1C
InChIInChI=1S/C28H38N2O2/c1-8-15-28(16-13-20(3)24-21(4)19(2)14-17-29-24)18-22-11-9-10-12-23(22)25(28)30-26(31)32-27(5,6)7/h9-12,14,17,25H,3,8,13,15-16,18H2,1-2,4-7H3,(H,30,31)/t25-,28?/m1/s1
InChIKeyCQUOPYJEDJRTHE-RXVAYIKUSA-N
XLogP7.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (CID 139524425) is tert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)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)c1nccc(C)c1C.
What is the InChIKey of tert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is CQUOPYJEDJRTHE-RXVAYIKUSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-8-15-28(16-13-20(3)24-21(4)19(2)14-17-29-24)18-22-11-9-10-12-23(22)25(28)30-26(31)32-27(5,6)7/h9-12,14,17,25H,3,8,13,15-16,18H2,1-2,4-7H3,(H,30,31)/t25-,28?/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
tert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 434.62 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[3-(3,4-dimethyl-2-pyridinyl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 139524425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).