4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride

C24H35Cl2N5O2 — CID 172910357

IUPAC4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride
SMILESCc1ccn(CC2CCCNC2)c(=O)c1C(=O)N1CCCN(Cc2ccccn2)CC1.Cl.Cl
InChIInChI=1S/C24H33N5O2.2ClH/c1-19-8-13-29(17-20-6-4-9-25-16-20)24(31)22(19)23(30)28-12-5-11-27(14-15-28)18-21-7-2-3-10-26-21;;/h2-3,7-8,10,13,20,25H,4-6,9,11-12,14-18H2,1H3;2*1H
InChIKeyRYULFPFDLOHLBQ-UHFFFAOYSA-N
MW496.48 g/mol
LogP2.74
Rot. Bonds5

About 4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride

4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride (PubChem CID 172910357) has the molecular formula C24H35Cl2N5O2 and a molecular weight of 496.48 g/mol. Its IUPAC name is 4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride
PubChem CID172910357
Molecular FormulaC24H35Cl2N5O2
Molecular Weight496.48 g/mol
Exact Mass495.22
IUPAC Name4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride
SMILESCc1ccn(CC2CCCNC2)c(=O)c1C(=O)N1CCCN(Cc2ccccn2)CC1.Cl.Cl
InChIInChI=1S/C24H33N5O2.2ClH/c1-19-8-13-29(17-20-6-4-9-25-16-20)24(31)22(19)23(30)28-12-5-11-27(14-15-28)18-21-7-2-3-10-26-21;;/h2-3,7-8,10,13,20,25H,4-6,9,11-12,14-18H2,1H3;2*1H
InChIKeyRYULFPFDLOHLBQ-UHFFFAOYSA-N
XLogP2.74
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride?
The IUPAC name of 4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride (CID 172910357) is 4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride.
What is the SMILES notation for 4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride?
The canonical SMILES for 4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride is Cc1ccn(CC2CCCNC2)c(=O)c1C(=O)N1CCCN(Cc2ccccn2)CC1.Cl.Cl.
What is the InChIKey of 4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride?
The InChIKey is RYULFPFDLOHLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2.2ClH/c1-19-8-13-29(17-20-6-4-9-25-16-20)24(31)22(19)23(30)28-12-5-11-27(14-15-28)18-21-7-2-3-10-26-21;;/h2-3,7-8,10,13,20,25H,4-6,9,11-12,14-18H2,1H3;2*1H.
What are the key properties of 4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride?
4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride has a molecular weight of 496.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride is sourced from PubChem (CID 172910357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).