5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide

C39H46ClN9O5 — CID 91396983

IUPAC5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide
SMILESCCn1nc(-c2cccc(-c3cc(C(=O)NCCN4CCCCC4)cc(C(=O)NCCN4CCCC4)c3)c2)cc(NC(=O)Nc2c(O)cncc2Cl)c1=O
InChIInChI=1S/C39H46ClN9O5/c1-2-49-38(53)33(44-39(54)45-35-31(40)24-41-25-34(35)50)23-32(46-49)27-10-8-9-26(19-27)28-20-29(36(51)42-11-17-47-13-4-3-5-14-47)22-30(21-28)37(52)43-12-18-48-15-6-7-16-48/h8-10,19-25,50H,2-7,11-18H2,1H3,(H,42,51)(H,43,52)(H2,41,44,45,54)
InChIKeyVPPTWVMMZKVDEU-UHFFFAOYSA-N
MW756.31 g/mol
LogP5.04
Rot. Bonds13

About 5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide

5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 91396983) has the molecular formula C39H46ClN9O5 and a molecular weight of 756.31 g/mol. Its IUPAC name is 5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide
PubChem CID91396983
Molecular FormulaC39H46ClN9O5
Molecular Weight756.31 g/mol
Exact Mass755.33
IUPAC Name5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide
SMILESCCn1nc(-c2cccc(-c3cc(C(=O)NCCN4CCCCC4)cc(C(=O)NCCN4CCCC4)c3)c2)cc(NC(=O)Nc2c(O)cncc2Cl)c1=O
InChIInChI=1S/C39H46ClN9O5/c1-2-49-38(53)33(44-39(54)45-35-31(40)24-41-25-34(35)50)23-32(46-49)27-10-8-9-26(19-27)28-20-29(36(51)42-11-17-47-13-4-3-5-14-47)22-30(21-28)37(52)43-12-18-48-15-6-7-16-48/h8-10,19-25,50H,2-7,11-18H2,1H3,(H,42,51)(H,43,52)(H2,41,44,45,54)
InChIKeyVPPTWVMMZKVDEU-UHFFFAOYSA-N
XLogP5.04
TPSA173.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.31
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide with MolForge

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Related Compounds

5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-3-N,3-N-dimethyl-1-N-(2-piperidin-1-ylethyl)benzene-1,3-dicarboxamide
CID 67549118
5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N,3-N-bis(3-imidazol-1-ylpropyl)benzene-1,3-dicarboxamide
CID 67549458
1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-3-oxo-6-[3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]pyridazin-4-yl]urea
CID 46238723
3-N-cyclopropyl-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(3-pyrrol-1-ylpropyl)benzene-1,3-dicarboxamide
CID 67549005
3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 90716279
4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]-2-hydroxybenzamide
CID 46238643
3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]benzamide
CID 67548853
3-(cyclopropylmethoxy)-5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-octylbenzamide
CID 163447555
ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate
CID 46238682
4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[7-[2-hydroxyethyl(methyl)amino]heptyl]benzamide
CID 67548665
1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-[3-(5-fluoro-2-hydroxyphenyl)phenyl]-3-oxopyridazin-4-yl]urea
CID 46238738
1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea
CID 67548127

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide (CID 91396983) is 5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide is CCn1nc(-c2cccc(-c3cc(C(=O)NCCN4CCCCC4)cc(C(=O)NCCN4CCCC4)c3)c2)cc(NC(=O)Nc2c(O)cncc2Cl)c1=O.
What is the InChIKey of 5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide?
The InChIKey is VPPTWVMMZKVDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClN9O5/c1-2-49-38(53)33(44-39(54)45-35-31(40)24-41-25-34(35)50)23-32(46-49)27-10-8-9-26(19-27)28-20-29(36(51)42-11-17-47-13-4-3-5-14-47)22-30(21-28)37(52)43-12-18-48-15-6-7-16-48/h8-10,19-25,50H,2-7,11-18H2,1H3,(H,42,51)(H,43,52)(H2,41,44,45,54).
What are the key properties of 5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide?
5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 756.31 g/mol, XLogP of 5.04, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-[(3-chloro-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-1-N-(2-piperidin-1-ylethyl)-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 91396983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).