(1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene

C18H19ClN2 — CID 146199989

IUPAC(1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc2c(c1)C1C[C@@H]2CCCN1Cc1cccnc1
InChIInChI=1S/C18H19ClN2/c19-15-5-6-16-14-4-2-8-21(18(9-14)17(16)10-15)12-13-3-1-7-20-11-13/h1,3,5-7,10-11,14,18H,2,4,8-9,12H2/t14-,18?/m0/s1
InChIKeyUIDGMRFDKIKIFC-PIVQAISJSA-N
MW298.82 g/mol
LogP4.56
Rot. Bonds2

About (1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene

(1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene (PubChem CID 146199989) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is (1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
PubChem CID146199989
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name(1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc2c(c1)C1C[C@@H]2CCCN1Cc1cccnc1
InChIInChI=1S/C18H19ClN2/c19-15-5-6-16-14-4-2-8-21(18(9-14)17(16)10-15)12-13-3-1-7-20-11-13/h1,3,5-7,10-11,14,18H,2,4,8-9,12H2/t14-,18?/m0/s1
InChIKeyUIDGMRFDKIKIFC-PIVQAISJSA-N
XLogP4.56
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(8R)-9-benzyl-5-chloro-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
CID 146199988
(8R)-9-benzyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-5-ol
CID 146498040
3-[(2S)-1-[(3-chlorophenyl)methyl]piperidin-2-yl]pyridine
CID 872932
5-chloro-9-[(4-methoxyphenyl)methyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825921
2-[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyridine
CID 95841459
2-(3-chlorophenyl)-1-(pyridin-3-ylmethyl)piperazine
CID 120780257
5-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]imidazo[1,2-a]pyridine
CID 110100075
3-[(3-bromo-2-methylpiperidin-1-yl)methyl]pyridine
CID 130756994
3-[[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methyl]pyridine
CID 124992533
6-cyclopropyl-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine
CID 155899682
2-[1-(pyridin-3-ylmethyl)piperidin-2-yl]ethanamine
CID 63759147
(1S,4S)-2-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42485454

Frequently Asked Questions

What is the IUPAC name of (1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene (CID 146199989) is (1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene is Clc1ccc2c(c1)C1C[C@@H]2CCCN1Cc1cccnc1.
What is the InChIKey of (1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is UIDGMRFDKIKIFC-PIVQAISJSA-N. The full InChI is InChI=1S/C18H19ClN2/c19-15-5-6-16-14-4-2-8-21(18(9-14)17(16)10-15)12-13-3-1-7-20-11-13/h1,3,5-7,10-11,14,18H,2,4,8-9,12H2/t14-,18?/m0/s1.
What are the key properties of (1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
(1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 298.82 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-chloro-9-(pyridin-3-ylmethyl)-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 146199989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).