6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide

C30H43N5O2 — CID 167643277

IUPAC6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
SMILESCc1ccccc1CN1CCC(N2CCCN(c3cccc(C(=O)NCC4CCOCC4)n3)CC2)CC1
InChIInChI=1S/C30H43N5O2/c1-24-6-2-3-7-26(24)23-33-16-10-27(11-17-33)34-14-5-15-35(19-18-34)29-9-4-8-28(32-29)30(36)31-22-25-12-20-37-21-13-25/h2-4,6-9,25,27H,5,10-23H2,1H3,(H,31,36)
InChIKeyFJVFLOYORDQSOT-UHFFFAOYSA-N
MW505.71 g/mol
LogP3.72
Rot. Bonds7

About 6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide

6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide (PubChem CID 167643277) has the molecular formula C30H43N5O2 and a molecular weight of 505.71 g/mol. Its IUPAC name is 6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
PubChem CID167643277
Molecular FormulaC30H43N5O2
Molecular Weight505.71 g/mol
Exact Mass505.34
IUPAC Name6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
SMILESCc1ccccc1CN1CCC(N2CCCN(c3cccc(C(=O)NCC4CCOCC4)n3)CC2)CC1
InChIInChI=1S/C30H43N5O2/c1-24-6-2-3-7-26(24)23-33-16-10-27(11-17-33)34-14-5-15-35(19-18-34)29-9-4-8-28(32-29)30(36)31-22-25-12-20-37-21-13-25/h2-4,6-9,25,27H,5,10-23H2,1H3,(H,31,36)
InChIKeyFJVFLOYORDQSOT-UHFFFAOYSA-N
XLogP3.72
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.71
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide (CID 167643277) is 6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide is Cc1ccccc1CN1CCC(N2CCCN(c3cccc(C(=O)NCC4CCOCC4)n3)CC2)CC1.
What is the InChIKey of 6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The InChIKey is FJVFLOYORDQSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O2/c1-24-6-2-3-7-26(24)23-33-16-10-27(11-17-33)34-14-5-15-35(19-18-34)29-9-4-8-28(32-29)30(36)31-22-25-12-20-37-21-13-25/h2-4,6-9,25,27H,5,10-23H2,1H3,(H,31,36).
What are the key properties of 6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide has a molecular weight of 505.71 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167643277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).