CID 177347483

C38H53BN10O5S — CID 177347483

IUPAC—
SMILESCC.CC.[B]C(O)(c1cccc(S(=O)(=O)CC)n1)N1CC(n2ncc3c2CN(C)c2c(NC(/C=C(\N)NC(=O)C4CC4)=C(/N)C(=O)NC4CC4)cccc2-3)C1
InChIInChI=1S/C34H41BN10O5S.2C2H6/c1-3-51(49,50)29-9-5-8-27(41-29)34(35,48)44-16-21(17-44)45-26-18-43(2)31-22(23(26)15-38-45)6-4-7-24(31)40-25(30(37)33(47)39-20-12-13-20)14-28(36)42-32(46)19-10-11-19;2*1-2/h4-9,14-15,19-21,40,48H,3,10-13,16-18,36-37H2,1-2H3,(H,39,47)(H,42,46);2*1-2H3/b28-14+,30-25+;;
InChIKeyAGKYXSCHUVWETB-OWKZSLTQSA-N
MW772.79 g/mol
LogP2.76
Rot. Bonds12

About CID 177347483

CID 177347483 (PubChem CID 177347483) has the molecular formula C38H53BN10O5S and a molecular weight of 772.79 g/mol.

Molecular Properties

Compound NameCID 177347483
PubChem CID177347483
Molecular FormulaC38H53BN10O5S
Molecular Weight772.79 g/mol
Exact Mass772.40
IUPAC Name—
SMILESCC.CC.[B]C(O)(c1cccc(S(=O)(=O)CC)n1)N1CC(n2ncc3c2CN(C)c2c(NC(/C=C(\N)NC(=O)C4CC4)=C(/N)C(=O)NC4CC4)cccc2-3)C1
InChIInChI=1S/C34H41BN10O5S.2C2H6/c1-3-51(49,50)29-9-5-8-27(41-29)34(35,48)44-16-21(17-44)45-26-18-43(2)31-22(23(26)15-38-45)6-4-7-24(31)40-25(30(37)33(47)39-20-12-13-20)14-28(36)42-32(46)19-10-11-19;2*1-2/h4-9,14-15,19-21,40,48H,3,10-13,16-18,36-37H2,1-2H3,(H,39,47)(H,42,46);2*1-2H3/b28-14+,30-25+;;
InChIKeyAGKYXSCHUVWETB-OWKZSLTQSA-N
XLogP2.76
TPSA213.83 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.79
LogP ≤ 52.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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 177348889
CID 177348889
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
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
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
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-[[(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
CID 177348568
CID 177348568

Frequently Asked Questions

What is the IUPAC name of CID 177347483?
The IUPAC name of CID 177347483 (CID 177347483) is not available.
What is the SMILES notation for CID 177347483?
The canonical SMILES for CID 177347483 is CC.CC.[B]C(O)(c1cccc(S(=O)(=O)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 177347483?
The InChIKey is AGKYXSCHUVWETB-OWKZSLTQSA-N. The full InChI is InChI=1S/C34H41BN10O5S.2C2H6/c1-3-51(49,50)29-9-5-8-27(41-29)34(35,48)44-16-21(17-44)45-26-18-43(2)31-22(23(26)15-38-45)6-4-7-24(31)40-25(30(37)33(47)39-20-12-13-20)14-28(36)42-32(46)19-10-11-19;2*1-2/h4-9,14-15,19-21,40,48H,3,10-13,16-18,36-37H2,1-2H3,(H,39,47)(H,42,46);2*1-2H3/b28-14+,30-25+;;.
What are the key properties of CID 177347483?
CID 177347483 has a molecular weight of 772.79 g/mol, XLogP of 2.76, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177347483 is sourced from PubChem (CID 177347483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).