3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

C43H49N7O4 — CID 56966143

IUPAC3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
SMILESCN1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)N[C@H]4CCCc5ccccc54)ccn3)c2)CC1=O
InChIInChI=1S/C43H49N7O4/c1-47-22-24-49(29-40(47)51)25-23-48(2)43(54)33-13-8-12-31(26-33)41(52)46-38-17-16-34(50-20-6-3-7-21-50)28-36(38)39-27-32(18-19-44-39)42(53)45-37-15-9-11-30-10-4-5-14-35(30)37/h4-5,8,10,12-14,16-19,26-28,37H,3,6-7,9,11,15,20-25,29H2,1-2H3,(H,45,53)(H,46,52)/t37-/m0/s1
InChIKeyULQLDWZTFYNCDQ-QNGWXLTQSA-N
MW727.91 g/mol
LogP5.64
Rot. Bonds10

About 3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 56966143) has the molecular formula C43H49N7O4 and a molecular weight of 727.91 g/mol. Its IUPAC name is 3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID56966143
Molecular FormulaC43H49N7O4
Molecular Weight727.91 g/mol
Exact Mass727.38
IUPAC Name3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
SMILESCN1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)N[C@H]4CCCc5ccccc54)ccn3)c2)CC1=O
InChIInChI=1S/C43H49N7O4/c1-47-22-24-49(29-40(47)51)25-23-48(2)43(54)33-13-8-12-31(26-33)41(52)46-38-17-16-34(50-20-6-3-7-21-50)28-36(38)39-27-32(18-19-44-39)42(53)45-37-15-9-11-30-10-4-5-14-35(30)37/h4-5,8,10,12-14,16-19,26-28,37H,3,6-7,9,11,15,20-25,29H2,1-2H3,(H,45,53)(H,46,52)/t37-/m0/s1
InChIKeyULQLDWZTFYNCDQ-QNGWXLTQSA-N
XLogP5.64
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-methyl-3-N-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 56966073
tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate
CID 77149241
2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide
CID 123658311
1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid
CID 67516763
tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 123287719
tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate
CID 66587567
1-[2-(3-oxopiperazin-1-yl)ethyl]-3-N-[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide
CID 66587662
methyl 1-[[3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylate
CID 66588166
tert-butyl 3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoate
CID 66586888
1-N-[5-(diethylamino)-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrimidin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 144837019
1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide
CID 87924248
1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 66588156

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (CID 56966143) is 3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is CN1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)N[C@H]4CCCc5ccccc54)ccn3)c2)CC1=O.
What is the InChIKey of 3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is ULQLDWZTFYNCDQ-QNGWXLTQSA-N. The full InChI is InChI=1S/C43H49N7O4/c1-47-22-24-49(29-40(47)51)25-23-48(2)43(54)33-13-8-12-31(26-33)41(52)46-38-17-16-34(50-20-6-3-7-21-50)28-36(38)39-27-32(18-19-44-39)42(53)45-37-15-9-11-30-10-4-5-14-35(30)37/h4-5,8,10,12-14,16-19,26-28,37H,3,6-7,9,11,15,20-25,29H2,1-2H3,(H,45,53)(H,46,52)/t37-/m0/s1.
What are the key properties of 3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 727.91 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 56966143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).