N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide

C44H50Cl2N12O4 — CID 89442850

IUPACN-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide
SMILESCN(C)[C@H]1CCN(C(=O)C(C(C(=O)NCCN)C2COCCN2c2nn(-c3ccc(Cl)cc3)c3cnccc23)C2COCCN2c2nn(-c3ccc(Cl)cc3)c3cnccc23)C1
InChIInChI=1S/C44H50Cl2N12O4/c1-53(2)32-13-18-54(25-32)44(60)40(38-27-62-22-20-56(38)42-34-12-16-49-24-36(34)58(52-42)31-9-5-29(46)6-10-31)39(43(59)50-17-14-47)37-26-61-21-19-55(37)41-33-11-15-48-23-35(33)57(51-41)30-7-3-28(45)4-8-30/h3-12,15-16,23-24,32,37-40H,13-14,17-22,25-27,47H2,1-2H3,(H,50,59)/t32-,37?,38?,39?,40?/m0/s1
InChIKeyWCYFNWJXVYZZQN-HMVRVCJMSA-N
MW881.87 g/mol
LogP4.04
Rot. Bonds12

About N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide

N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide (PubChem CID 89442850) has the molecular formula C44H50Cl2N12O4 and a molecular weight of 881.87 g/mol. Its IUPAC name is N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide
PubChem CID89442850
Molecular FormulaC44H50Cl2N12O4
Molecular Weight881.87 g/mol
Exact Mass880.35
IUPAC NameN-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide
SMILESCN(C)[C@H]1CCN(C(=O)C(C(C(=O)NCCN)C2COCCN2c2nn(-c3ccc(Cl)cc3)c3cnccc23)C2COCCN2c2nn(-c3ccc(Cl)cc3)c3cnccc23)C1
InChIInChI=1S/C44H50Cl2N12O4/c1-53(2)32-13-18-54(25-32)44(60)40(38-27-62-22-20-56(38)42-34-12-16-49-24-36(34)58(52-42)31-9-5-29(46)6-10-31)39(43(59)50-17-14-47)37-26-61-21-19-55(37)41-33-11-15-48-23-35(33)57(51-41)30-7-3-28(45)4-8-30/h3-12,15-16,23-24,32,37-40H,13-14,17-22,25-27,47H2,1-2H3,(H,50,59)/t32-,37?,38?,39?,40?/m0/s1
InChIKeyWCYFNWJXVYZZQN-HMVRVCJMSA-N
XLogP4.04
TPSA165.03 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.87
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide (CID 89442850) is N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide is CN(C)[C@H]1CCN(C(=O)C(C(C(=O)NCCN)C2COCCN2c2nn(-c3ccc(Cl)cc3)c3cnccc23)C2COCCN2c2nn(-c3ccc(Cl)cc3)c3cnccc23)C1.
What is the InChIKey of N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide?
The InChIKey is WCYFNWJXVYZZQN-HMVRVCJMSA-N. The full InChI is InChI=1S/C44H50Cl2N12O4/c1-53(2)32-13-18-54(25-32)44(60)40(38-27-62-22-20-56(38)42-34-12-16-49-24-36(34)58(52-42)31-9-5-29(46)6-10-31)39(43(59)50-17-14-47)37-26-61-21-19-55(37)41-33-11-15-48-23-35(33)57(51-41)30-7-3-28(45)4-8-30/h3-12,15-16,23-24,32,37-40H,13-14,17-22,25-27,47H2,1-2H3,(H,50,59)/t32-,37?,38?,39?,40?/m0/s1.
What are the key properties of N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide?
N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide has a molecular weight of 881.87 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2,3-bis[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-3-yl]-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 89442850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).