3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C27H31N3S — CID 56984990

IUPAC3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESc1ccc2c(c1)CC(CC1CCN(CCN3Sc4cccc5cccc3c45)CC1)CN2
InChIInChI=1S/C27H31N3S/c1-2-8-24-23(5-1)18-21(19-28-24)17-20-11-13-29(14-12-20)15-16-30-25-9-3-6-22-7-4-10-26(31-30)27(22)25/h1-10,20-21,28H,11-19H2
InChIKeyGKDXTTZQAWMBKG-UHFFFAOYSA-N
MW429.63 g/mol
LogP6.05
Rot. Bonds5

About 3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 56984990) has the molecular formula C27H31N3S and a molecular weight of 429.63 g/mol. Its IUPAC name is 3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID56984990
Molecular FormulaC27H31N3S
Molecular Weight429.63 g/mol
Exact Mass429.22
IUPAC Name3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESc1ccc2c(c1)CC(CC1CCN(CCN3Sc4cccc5cccc3c45)CC1)CN2
InChIInChI=1S/C27H31N3S/c1-2-8-24-23(5-1)18-21(19-28-24)17-20-11-13-29(14-12-20)15-16-30-25-9-3-6-22-7-4-10-26(31-30)27(22)25/h1-10,20-21,28H,11-19H2
InChIKeyGKDXTTZQAWMBKG-UHFFFAOYSA-N
XLogP6.05
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 56984990) is 3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is c1ccc2c(c1)CC(CC1CCN(CCN3Sc4cccc5cccc3c45)CC1)CN2.
What is the InChIKey of 3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is GKDXTTZQAWMBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3S/c1-2-8-24-23(5-1)18-21(19-28-24)17-20-11-13-29(14-12-20)15-16-30-25-9-3-6-22-7-4-10-26(31-30)27(22)25/h1-10,20-21,28H,11-19H2.
What are the key properties of 3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 429.63 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 56984990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).