[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate

C20H27N3O3 — CID 70679789

IUPAC[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(NCc1cccnc1)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1
InChIInChI=1S/C20H27N3O3/c24-18-6-1-5-16-12-17(7-9-20(16)8-3-11-23(18)20)26-19(25)22-14-15-4-2-10-21-13-15/h2,4,10,13,16-17H,1,3,5-9,11-12,14H2,(H,22,25)/t16-,17-,20+/m0/s1
InChIKeyDBMICSHZRYVPBQ-ABSDTBQOSA-N
MW357.45 g/mol
LogP3.02
Rot. Bonds3

About [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate

[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate (PubChem CID 70679789) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate
PubChem CID70679789
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(NCc1cccnc1)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1
InChIInChI=1S/C20H27N3O3/c24-18-6-1-5-16-12-17(7-9-20(16)8-3-11-23(18)20)26-19(25)22-14-15-4-2-10-21-13-15/h2,4,10,13,16-17H,1,3,5-9,11-12,14H2,(H,22,25)/t16-,17-,20+/m0/s1
InChIKeyDBMICSHZRYVPBQ-ABSDTBQOSA-N
XLogP3.02
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[3-(2,6-dioxopiperidin-1-yl)propyl]piperidin-4-yl] N-benzylcarbamate
CID 91333736
2-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(pyridin-3-ylmethyl)acetamide
CID 27554751
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
1-N,1-N'-bis(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976772
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 134056865
ethyl 4-(pyridin-3-ylmethylcarbamoylamino)piperidine-1-carboxylate
CID 110706271
(4R)-1-oxo-2-phenyl-N-(pyridin-3-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51721969
(3aR,7aR)-5-acetyl-N-(pyridin-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 97362803
2-[1-(pyridin-3-ylmethylcarbamoyl)piperidin-3-yl]acetic acid
CID 62691175
1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429
1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140926115

Frequently Asked Questions

What is the IUPAC name of [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate (CID 70679789) is [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate is O=C(NCc1cccnc1)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1.
What is the InChIKey of [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is DBMICSHZRYVPBQ-ABSDTBQOSA-N. The full InChI is InChI=1S/C20H27N3O3/c24-18-6-1-5-16-12-17(7-9-20(16)8-3-11-23(18)20)26-19(25)22-14-15-4-2-10-21-13-15/h2,4,10,13,16-17H,1,3,5-9,11-12,14H2,(H,22,25)/t16-,17-,20+/m0/s1.
What are the key properties of [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate?
[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 357.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 70679789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).