3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

C35H44N6O3 — CID 135249076

IUPAC3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
SMILESCCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C35H44N6O3/c1-5-41(35(44)26-8-9-26)31-18-28(17-29(24(31)4)33(42)37-20-30-22(2)16-23(3)38-34(30)43)27-10-11-32(36-19-27)40-14-12-39(13-15-40)21-25-6-7-25/h10-11,16-19,25-26H,5-9,12-15,20-21H2,1-4H3,(H,37,42)(H,38,43)
InChIKeyQRQQGHNFAYHHBX-UHFFFAOYSA-N
MW596.78 g/mol
LogP4.59
Rot. Bonds10

About 3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (PubChem CID 135249076) has the molecular formula C35H44N6O3 and a molecular weight of 596.78 g/mol. Its IUPAC name is 3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
PubChem CID135249076
Molecular FormulaC35H44N6O3
Molecular Weight596.78 g/mol
Exact Mass596.35
IUPAC Name3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
SMILESCCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C35H44N6O3/c1-5-41(35(44)26-8-9-26)31-18-28(17-29(24(31)4)33(42)37-20-30-22(2)16-23(3)38-34(30)43)27-10-11-32(36-19-27)40-14-12-39(13-15-40)21-25-6-7-25/h10-11,16-19,25-26H,5-9,12-15,20-21H2,1-4H3,(H,37,42)(H,38,43)
InChIKeyQRQQGHNFAYHHBX-UHFFFAOYSA-N
XLogP4.59
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.78
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide with MolForge

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Related Compounds

XL888
CID 57748689
Gsk2816126
CID 68210102
5-((R)-sec-Butylamino)-N1-((1R,3S,5S)-8-(5-(cyclopropanecarbonyl)pyridin-2-yl)-8-azabicyclo(3.2.1)octan-3-yl)-2-methylterephthalamide
CID 60147023
2-(butan-2-ylamino)-4-N-[8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
CID 121595951
Gsk 343
CID 71268957
Unc1999
CID 72551585
N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide
CID 24812718
AF-DX-384
CID 119357
Bms-566419
CID 9913339
N-{4'-[(Cyclopropylmethyl)carbamoyl]-6-Methylbiphenyl-3-Yl}-2-Morpholin-4-Ylpyridine-4-Carboxamide
CID 24856364
(13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione
CID 91884579
N,N-dimethyl-2-[3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10645210

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
The IUPAC name of 3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (CID 135249076) is 3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C.
What is the InChIKey of 3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
The InChIKey is QRQQGHNFAYHHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O3/c1-5-41(35(44)26-8-9-26)31-18-28(17-29(24(31)4)33(42)37-20-30-22(2)16-23(3)38-34(30)43)27-10-11-32(36-19-27)40-14-12-39(13-15-40)21-25-6-7-25/h10-11,16-19,25-26H,5-9,12-15,20-21H2,1-4H3,(H,37,42)(H,38,43).
What are the key properties of 3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 596.78 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropanecarbonyl(ethyl)amino]-5-[6-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 135249076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).