(8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C30H36N6 — CID 11547495

IUPAC(8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN(Cc1nc2ccccc2n1C[C@H]1CCCN(Cc2cccnc2)C1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C30H36N6/c1-34(28-14-4-10-25-11-6-16-32-30(25)28)22-29-33-26-12-2-3-13-27(26)36(29)21-24-9-7-17-35(20-24)19-23-8-5-15-31-18-23/h2-3,5-6,8,11-13,15-16,18,24,28H,4,7,9-10,14,17,19-22H2,1H3/t24-,28-/m0/s1
InChIKeyAZXYEYLEAPSWTK-CUBQBAPOSA-N
MW480.66 g/mol
LogP5.25
Rot. Bonds7

About (8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 11547495) has the molecular formula C30H36N6 and a molecular weight of 480.66 g/mol. Its IUPAC name is (8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID11547495
Molecular FormulaC30H36N6
Molecular Weight480.66 g/mol
Exact Mass480.30
IUPAC Name(8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN(Cc1nc2ccccc2n1C[C@H]1CCCN(Cc2cccnc2)C1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C30H36N6/c1-34(28-14-4-10-25-11-6-16-32-30(25)28)22-29-33-26-12-2-3-13-27(26)36(29)21-24-9-7-17-35(20-24)19-23-8-5-15-31-18-23/h2-3,5-6,8,11-13,15-16,18,24,28H,4,7,9-10,14,17,19-22H2,1H3/t24-,28-/m0/s1
InChIKeyAZXYEYLEAPSWTK-CUBQBAPOSA-N
XLogP5.25
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 11547495) is (8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CN(Cc1nc2ccccc2n1C[C@H]1CCCN(Cc2cccnc2)C1)[C@H]1CCCc2cccnc21.
What is the InChIKey of (8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is AZXYEYLEAPSWTK-CUBQBAPOSA-N. The full InChI is InChI=1S/C30H36N6/c1-34(28-14-4-10-25-11-6-16-32-30(25)28)22-29-33-26-12-2-3-13-27(26)36(29)21-24-9-7-17-35(20-24)19-23-8-5-15-31-18-23/h2-3,5-6,8,11-13,15-16,18,24,28H,4,7,9-10,14,17,19-22H2,1H3/t24-,28-/m0/s1.
What are the key properties of (8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 480.66 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 11547495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).