N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine

C40H53N11O3 — CID 177347335

IUPACN-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine
SMILESCCC1c2c(cnn2C2CN(Cc3cccnc3C=O)C2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c2N1C.CN1CCCC1
InChIInChI=1S/C35H42N10O3.C5H11N/c1-3-29-33-25(15-39-45(33)23-17-44(18-23)16-21-6-5-13-38-28(21)19-46)24-7-4-8-26(32(24)43(29)2)41-27(31(37)35(48)40-22-11-12-22)14-30(36)42-34(47)20-9-10-20;1-6-4-2-3-5-6/h4-8,13-15,19-20,22-23,29,41H,3,9-12,16-18,36-37H2,1-2H3,(H,40,48)(H,42,47);2-5H2,1H3/b30-14+,31-27+;
InChIKeyCBJNZTKFDPISHY-BAEOWUOFSA-N
MW735.94 g/mol
LogP3.61
Rot. Bonds12

About N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine

N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine (PubChem CID 177347335) has the molecular formula C40H53N11O3 and a molecular weight of 735.94 g/mol. Its IUPAC name is N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine.

Molecular Properties

Compound NameN-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine
PubChem CID177347335
Molecular FormulaC40H53N11O3
Molecular Weight735.94 g/mol
Exact Mass735.43
IUPAC NameN-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine
SMILESCCC1c2c(cnn2C2CN(Cc3cccnc3C=O)C2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c2N1C.CN1CCCC1
InChIInChI=1S/C35H42N10O3.C5H11N/c1-3-29-33-25(15-39-45(33)23-17-44(18-23)16-21-6-5-13-38-28(21)19-46)24-7-4-8-26(32(24)43(29)2)41-27(31(37)35(48)40-22-11-12-22)14-30(36)42-34(47)20-9-10-20;1-6-4-2-3-5-6/h4-8,13-15,19-20,22-23,29,41H,3,9-12,16-18,36-37H2,1-2H3,(H,40,48)(H,42,47);2-5H2,1H3/b30-14+,31-27+;
InChIKeyCBJNZTKFDPISHY-BAEOWUOFSA-N
XLogP3.61
TPSA179.77 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.94
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine with MolForge

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Related Compounds

N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formylphenyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;N,N-dimethylmethanamine
CID 177348680
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
CID 177348946
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
CID 177348159
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;2-(dimethylamino)acetonitrile
CID 177348139
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
CID 177348008
6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide
CID 177348955
CID 177347466
CID 177347466
cyclopropanecarbaldehyde;3-[[3-[6-[[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-1-(methylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-fluoro-N,N-dimethylbenzamide
CID 177348798
6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-2-carboxamide
CID 177348972
CID 177346916
CID 177346916
cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide
CID 177346761
cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide
CID 177347977

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine?
The IUPAC name of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine (CID 177347335) is N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine.
What is the SMILES notation for N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine?
The canonical SMILES for N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine is CCC1c2c(cnn2C2CN(Cc3cccnc3C=O)C2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c2N1C.CN1CCCC1.
What is the InChIKey of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine?
The InChIKey is CBJNZTKFDPISHY-BAEOWUOFSA-N. The full InChI is InChI=1S/C35H42N10O3.C5H11N/c1-3-29-33-25(15-39-45(33)23-17-44(18-23)16-21-6-5-13-38-28(21)19-46)24-7-4-8-26(32(24)43(29)2)41-27(31(37)35(48)40-22-11-12-22)14-30(36)42-34(47)20-9-10-20;1-6-4-2-3-5-6/h4-8,13-15,19-20,22-23,29,41H,3,9-12,16-18,36-37H2,1-2H3,(H,40,48)(H,42,47);2-5H2,1H3/b30-14+,31-27+;.
What are the key properties of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine?
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine has a molecular weight of 735.94 g/mol, XLogP of 3.61, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(2-formyl-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;1-methylpyrrolidine is sourced from PubChem (CID 177347335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).