N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine

C31H36N4S — CID 22256434

IUPACN-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine
SMILESCCc1ccc(CN(Cc2ccc(CNCc3ccccn3)cc2)C2CCCCc3cccnc32)s1
InChIInChI=1S/C31H36N4S/c1-2-28-16-17-29(36-28)23-35(30-11-4-3-8-26-9-7-19-34-31(26)30)22-25-14-12-24(13-15-25)20-32-21-27-10-5-6-18-33-27/h5-7,9-10,12-19,30,32H,2-4,8,11,20-23H2,1H3
InChIKeyLBFSIGBHEKWLNG-UHFFFAOYSA-N
MW496.72 g/mol
LogP6.86
Rot. Bonds10

About N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine

N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine (PubChem CID 22256434) has the molecular formula C31H36N4S and a molecular weight of 496.72 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine
PubChem CID22256434
Molecular FormulaC31H36N4S
Molecular Weight496.72 g/mol
Exact Mass496.27
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine
SMILESCCc1ccc(CN(Cc2ccc(CNCc3ccccn3)cc2)C2CCCCc3cccnc32)s1
InChIInChI=1S/C31H36N4S/c1-2-28-16-17-29(36-28)23-35(30-11-4-3-8-26-9-7-19-34-31(26)30)22-25-14-12-24(13-15-25)20-32-21-27-10-5-6-18-33-27/h5-7,9-10,12-19,30,32H,2-4,8,11,20-23H2,1H3
InChIKeyLBFSIGBHEKWLNG-UHFFFAOYSA-N
XLogP6.86
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.72
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine (CID 22256434) is N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine is CCc1ccc(CN(Cc2ccc(CNCc3ccccn3)cc2)C2CCCCc3cccnc32)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine?
The InChIKey is LBFSIGBHEKWLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4S/c1-2-28-16-17-29(36-28)23-35(30-11-4-3-8-26-9-7-19-34-31(26)30)22-25-14-12-24(13-15-25)20-32-21-27-10-5-6-18-33-27/h5-7,9-10,12-19,30,32H,2-4,8,11,20-23H2,1H3.
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine?
N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine has a molecular weight of 496.72 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-amine is sourced from PubChem (CID 22256434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).