2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide

C31H42N8O — CID 90721366

IUPAC2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide
SMILESC/C=C1/N=C(Nc2cc(C(=O)Nc3ccccc3)ccn2)C(C)CCC(N2CCN(C3CCN(C)CC3)CC2)=N1
InChIInChI=1S/C31H42N8O/c1-4-27-34-29(39-20-18-38(19-21-39)26-13-16-37(3)17-14-26)11-10-23(2)30(35-27)36-28-22-24(12-15-32-28)31(40)33-25-8-6-5-7-9-25/h4-9,12,15,22-23,26H,10-11,13-14,16-21H2,1-3H3,(H,33,40)(H,32,35,36)/b27-4+,34-29?
InChIKeyPHOPFSXXECBDEE-RKQDDSLKSA-N
MW542.73 g/mol
LogP4.55
Rot. Bonds4

About 2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide

2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide (PubChem CID 90721366) has the molecular formula C31H42N8O and a molecular weight of 542.73 g/mol. Its IUPAC name is 2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide
PubChem CID90721366
Molecular FormulaC31H42N8O
Molecular Weight542.73 g/mol
Exact Mass542.35
IUPAC Name2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide
SMILESC/C=C1/N=C(Nc2cc(C(=O)Nc3ccccc3)ccn2)C(C)CCC(N2CCN(C3CCN(C)CC3)CC2)=N1
InChIInChI=1S/C31H42N8O/c1-4-27-34-29(39-20-18-38(19-21-39)26-13-16-37(3)17-14-26)11-10-23(2)30(35-27)36-28-22-24(12-15-32-28)31(40)33-25-8-6-5-7-9-25/h4-9,12,15,22-23,26H,10-11,13-14,16-21H2,1-3H3,(H,33,40)(H,32,35,36)/b27-4+,34-29?
InChIKeyPHOPFSXXECBDEE-RKQDDSLKSA-N
XLogP4.55
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.73
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(5-chlorothiophen-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide
CID 70815918
N-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyridine-4-carboxamide
CID 109165227
2-[3-(dimethylamino)propylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide
CID 109168430
2-[[6-ethyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1,4-dihydro-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide
CID 91343997
2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(4-methylphenyl)pyridine-4-carboxamide
CID 70815864
2-(butan-2-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide
CID 109165951
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-phenoxyphenyl)pyridine-4-carboxamide
CID 117091054
[2-(methylamino)-4-pyridinyl]-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 95722811
[2-(methylamino)-4-pyridinyl]-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methanone
CID 56908104
(4-methylpiperidin-1-yl)-[2-(4-phenoxyanilino)-4-pyridinyl]methanone
CID 109166454
N-[2-(dimethylamino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyridine-4-carboxamide
CID 109167751
2-anilino-N-[4-(diethylamino)phenyl]pyridine-4-carboxamide
CID 109176141

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide?
The IUPAC name of 2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide (CID 90721366) is 2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide.
What is the SMILES notation for 2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide?
The canonical SMILES for 2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide is C/C=C1/N=C(Nc2cc(C(=O)Nc3ccccc3)ccn2)C(C)CCC(N2CCN(C3CCN(C)CC3)CC2)=N1.
What is the InChIKey of 2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide?
The InChIKey is PHOPFSXXECBDEE-RKQDDSLKSA-N. The full InChI is InChI=1S/C31H42N8O/c1-4-27-34-29(39-20-18-38(19-21-39)26-13-16-37(3)17-14-26)11-10-23(2)30(35-27)36-28-22-24(12-15-32-28)31(40)33-25-8-6-5-7-9-25/h4-9,12,15,22-23,26H,10-11,13-14,16-21H2,1-3H3,(H,33,40)(H,32,35,36)/b27-4+,34-29?.
What are the key properties of 2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide?
2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide has a molecular weight of 542.73 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-ethylidene-5-methyl-8-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-1,3-diazocin-4-yl]amino]-N-phenylpyridine-4-carboxamide is sourced from PubChem (CID 90721366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).