CID 177348889

C36H44BN11O4 — CID 177348889

IUPAC—
SMILES[B]C(O)(c1cccc(C(=O)N(C)CC)n1)N1CC(n2ncc3c2CN(C)c2c(NC(/C=C(\N)NC(=O)C4CC4)=C(/N)C(=O)NC4CC4)cccc2-3)C1
InChIInChI=1S/C36H44BN11O4/c1-4-45(2)35(51)26-9-6-10-29(43-26)36(37,52)47-17-22(18-47)48-28-19-46(3)32-23(24(28)16-40-48)7-5-8-25(32)42-27(31(39)34(50)41-21-13-14-21)15-30(38)44-33(49)20-11-12-20/h5-10,15-16,20-22,42,52H,4,11-14,17-19,38-39H2,1-3H3,(H,41,50)(H,44,49)/b30-15+,31-27+
InChIKeyBYWLBDPVZAXEAJ-IWXYBSNRSA-N
MW705.63 g/mol
LogP1.00
Rot. Bonds12

About CID 177348889

CID 177348889 (PubChem CID 177348889) has the molecular formula C36H44BN11O4 and a molecular weight of 705.63 g/mol.

Molecular Properties

Compound NameCID 177348889
PubChem CID177348889
Molecular FormulaC36H44BN11O4
Molecular Weight705.63 g/mol
Exact Mass705.37
IUPAC Name—
SMILES[B]C(O)(c1cccc(C(=O)N(C)CC)n1)N1CC(n2ncc3c2CN(C)c2c(NC(/C=C(\N)NC(=O)C4CC4)=C(/N)C(=O)NC4CC4)cccc2-3)C1
InChIInChI=1S/C36H44BN11O4/c1-4-45(2)35(51)26-9-6-10-29(43-26)36(37,52)47-17-22(18-47)48-28-19-46(3)32-23(24(28)16-40-48)7-5-8-25(32)42-27(31(39)34(50)41-21-13-14-21)15-30(38)44-33(49)20-11-12-20/h5-10,15-16,20-22,42,52H,4,11-14,17-19,38-39H2,1-3H3,(H,41,50)(H,44,49)/b30-15+,31-27+
InChIKeyBYWLBDPVZAXEAJ-IWXYBSNRSA-N
XLogP1.00
TPSA200.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.63
LogP ≤ 51.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 177347483
CID 177347483
CID 177347580
CID 177347580
6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-N,N-dimethylpyridine-2-carboxamide
CID 177347146
6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane
CID 177348736
N-(cyanomethyl)-6-[[3-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-N-methylpyridine-2-carboxamide
CID 177348718
CID 177347466
CID 177347466
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane
CID 177347492
CID 177346916
CID 177346916
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
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of CID 177348889?
The IUPAC name of CID 177348889 (CID 177348889) is not available.
What is the SMILES notation for CID 177348889?
The canonical SMILES for CID 177348889 is [B]C(O)(c1cccc(C(=O)N(C)CC)n1)N1CC(n2ncc3c2CN(C)c2c(NC(/C=C(\N)NC(=O)C4CC4)=C(/N)C(=O)NC4CC4)cccc2-3)C1.
What is the InChIKey of CID 177348889?
The InChIKey is BYWLBDPVZAXEAJ-IWXYBSNRSA-N. The full InChI is InChI=1S/C36H44BN11O4/c1-4-45(2)35(51)26-9-6-10-29(43-26)36(37,52)47-17-22(18-47)48-28-19-46(3)32-23(24(28)16-40-48)7-5-8-25(32)42-27(31(39)34(50)41-21-13-14-21)15-30(38)44-33(49)20-11-12-20/h5-10,15-16,20-22,42,52H,4,11-14,17-19,38-39H2,1-3H3,(H,41,50)(H,44,49)/b30-15+,31-27+.
What are the key properties of CID 177348889?
CID 177348889 has a molecular weight of 705.63 g/mol, XLogP of 1.00, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177348889 is sourced from PubChem (CID 177348889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).