7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene

C24H23ClN2S — CID 57308721

IUPAC7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
SMILESClc1ccc2c3c(cccc13)SN2CCCC1CC(c2ccccc2)=CCN1
InChIInChI=1S/C24H23ClN2S/c25-21-11-12-22-24-20(21)9-4-10-23(24)28-27(22)15-5-8-19-16-18(13-14-26-19)17-6-2-1-3-7-17/h1-4,6-7,9-13,19,26H,5,8,14-16H2
InChIKeyDQVHCTFVXJVQLC-UHFFFAOYSA-N
MW406.98 g/mol
LogP6.55
Rot. Bonds5

About 7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene

7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene (PubChem CID 57308721) has the molecular formula C24H23ClN2S and a molecular weight of 406.98 g/mol. Its IUPAC name is 7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene.

Molecular Properties

Compound Name7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
PubChem CID57308721
Molecular FormulaC24H23ClN2S
Molecular Weight406.98 g/mol
Exact Mass406.13
IUPAC Name7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
SMILESClc1ccc2c3c(cccc13)SN2CCCC1CC(c2ccccc2)=CCN1
InChIInChI=1S/C24H23ClN2S/c25-21-11-12-22-24-20(21)9-4-10-23(24)28-27(22)15-5-8-19-16-18(13-14-26-19)17-6-2-1-3-7-17/h1-4,6-7,9-13,19,26H,5,8,14-16H2
InChIKeyDQVHCTFVXJVQLC-UHFFFAOYSA-N
XLogP6.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.98
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl]acetamide
CID 56998458
2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine
CID 142648598
5-chloro-4-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-1H-indole
CID 70484161
7-chloro-4-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
CID 70484417
3-[3-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-2-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 19817083
3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-7-carboxamide
CID 19786689
1-[4-[(4-chlorophenyl)methyl]phenyl]-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propan-1-one;hydrochloride
CID 19752365
7-chloro-4-[(E)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)prop-1-enyl]-1H-indole
CID 70484276
N-phenyl-N-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]benzenesulfonamide
CID 19888458
[7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate
CID 70412354
4-methyl-7-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propoxy]chromen-2-one
CID 88680364
7-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-5H-[1,3]dioxolo[4,5-f]indole
CID 54353975

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The IUPAC name of 7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene (CID 57308721) is 7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene.
What is the SMILES notation for 7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The canonical SMILES for 7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene is Clc1ccc2c3c(cccc13)SN2CCCC1CC(c2ccccc2)=CCN1.
What is the InChIKey of 7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
The InChIKey is DQVHCTFVXJVQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2S/c25-21-11-12-22-24-20(21)9-4-10-23(24)28-27(22)15-5-8-19-16-18(13-14-26-19)17-6-2-1-3-7-17/h1-4,6-7,9-13,19,26H,5,8,14-16H2.
What are the key properties of 7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?
7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene has a molecular weight of 406.98 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene is sourced from PubChem (CID 57308721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).