pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

C22H21N3O2 — CID 40637384

IUPACpyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)Oc1cccnc1)c1nc3ccccc3nc12
InChIInChI=1S/C22H21N3O2/c1-20(2)21(3)10-11-22(20,19(26)27-14-7-6-12-23-13-14)18-17(21)24-15-8-4-5-9-16(15)25-18/h4-9,12-13H,10-11H2,1-3H3/t21-,22+/m1/s1
InChIKeyNHXRTIJGJKWKTR-YADHBBJMSA-N
MW359.43 g/mol
LogP3.96
Rot. Bonds2

About pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (PubChem CID 40637384) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
PubChem CID40637384
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Namepyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)Oc1cccnc1)c1nc3ccccc3nc12
InChIInChI=1S/C22H21N3O2/c1-20(2)21(3)10-11-22(20,19(26)27-14-7-6-12-23-13-14)18-17(21)24-15-8-4-5-9-16(15)25-18/h4-9,12-13H,10-11H2,1-3H3/t21-,22+/m1/s1
InChIKeyNHXRTIJGJKWKTR-YADHBBJMSA-N
XLogP3.96
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The IUPAC name of pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (CID 40637384) is pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.
What is the SMILES notation for pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The canonical SMILES for pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is CC1(C)[C@]2(C)CC[C@@]1(C(=O)Oc1cccnc1)c1nc3ccccc3nc12.
What is the InChIKey of pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The InChIKey is NHXRTIJGJKWKTR-YADHBBJMSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-20(2)21(3)10-11-22(20,19(26)27-14-7-6-12-23-13-14)18-17(21)24-15-8-4-5-9-16(15)25-18/h4-9,12-13H,10-11H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is sourced from PubChem (CID 40637384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).