trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine

C29H37N5 — CID 67198974

IUPACtrans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine
SMILESN[C@H]1CCCC[C@@H]1N(Cc1ccc(CNCc2ccccn2)cc1)C1CCCc2cccnc21
InChIInChI=1S/C29H37N5/c30-26-10-1-2-11-27(26)34(28-12-5-7-24-8-6-18-33-29(24)28)21-23-15-13-22(14-16-23)19-31-20-25-9-3-4-17-32-25/h3-4,6,8-9,13-18,26-28,31H,1-2,5,7,10-12,19-21,30H2/t26-,27-,28?/m0/s1
InChIKeyDEPCBODWMCNAKO-ZLBDCPSSSA-N
MW455.65 g/mol
LogP4.92
Rot. Bonds8

About trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine

trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine (PubChem CID 67198974) has the molecular formula C29H37N5 and a molecular weight of 455.65 g/mol. Its IUPAC name is trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine
PubChem CID67198974
Molecular FormulaC29H37N5
Molecular Weight455.65 g/mol
Exact Mass455.30
IUPAC Nametrans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine
SMILESN[C@H]1CCCC[C@@H]1N(Cc1ccc(CNCc2ccccn2)cc1)C1CCCc2cccnc21
InChIInChI=1S/C29H37N5/c30-26-10-1-2-11-27(26)34(28-12-5-7-24-8-6-18-33-29(24)28)21-23-15-13-22(14-16-23)19-31-20-25-9-3-4-17-32-25/h3-4,6,8-9,13-18,26-28,31H,1-2,5,7,10-12,19-21,30H2/t26-,27-,28?/m0/s1
InChIKeyDEPCBODWMCNAKO-ZLBDCPSSSA-N
XLogP4.92
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine (CID 67198974) is trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine is N[C@H]1CCCC[C@@H]1N(Cc1ccc(CNCc2ccccn2)cc1)C1CCCc2cccnc21.
What is the InChIKey of trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine?
The InChIKey is DEPCBODWMCNAKO-ZLBDCPSSSA-N. The full InChI is InChI=1S/C29H37N5/c30-26-10-1-2-11-27(26)34(28-12-5-7-24-8-6-18-33-29(24)28)21-23-15-13-22(14-16-23)19-31-20-25-9-3-4-17-32-25/h3-4,6,8-9,13-18,26-28,31H,1-2,5,7,10-12,19-21,30H2/t26-,27-,28?/m0/s1.
What are the key properties of trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine?
trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine has a molecular weight of 455.65 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-2-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 67198974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).