tert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate

C24H34N4O4 — CID 154667823

IUPACtert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate
SMILESC[C@@H]1CC(c2cccc(C3=CCCC(NC(=O)CNC(=O)OC(C)(C)C)=N3)n2)C[C@H](C)O1
InChIInChI=1S/C24H34N4O4/c1-15-12-17(13-16(2)31-15)18-8-6-9-19(26-18)20-10-7-11-21(27-20)28-22(29)14-25-23(30)32-24(3,4)5/h6,8-10,15-17H,7,11-14H2,1-5H3,(H,25,30)(H,27,28,29)/t15-,16+,17?
InChIKeyGAFSUVKYRCCCNA-SJPCQFCGSA-N
MW442.56 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 154667823) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID154667823
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Nametert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate
SMILESC[C@@H]1CC(c2cccc(C3=CCCC(NC(=O)CNC(=O)OC(C)(C)C)=N3)n2)C[C@H](C)O1
InChIInChI=1S/C24H34N4O4/c1-15-12-17(13-16(2)31-15)18-8-6-9-19(26-18)20-10-7-11-21(27-20)28-22(29)14-25-23(30)32-24(3,4)5/h6,8-10,15-17H,7,11-14H2,1-5H3,(H,25,30)(H,27,28,29)/t15-,16+,17?
InChIKeyGAFSUVKYRCCCNA-SJPCQFCGSA-N
XLogP3.93
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate (CID 154667823) is tert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate is C[C@@H]1CC(c2cccc(C3=CCCC(NC(=O)CNC(=O)OC(C)(C)C)=N3)n2)C[C@H](C)O1.
What is the InChIKey of tert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is GAFSUVKYRCCCNA-SJPCQFCGSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-15-12-17(13-16(2)31-15)18-8-6-9-19(26-18)20-10-7-11-21(27-20)28-22(29)14-25-23(30)32-24(3,4)5/h6,8-10,15-17H,7,11-14H2,1-5H3,(H,25,30)(H,27,28,29)/t15-,16+,17?.
What are the key properties of tert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-3,4-dihydropyridin-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 154667823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).