CID 177346916

C40H51B2N11O3 — CID 177346916

IUPAC—
SMILES[B]C([B])(c1cccc(C(=O)N(C)C)n1)N1CCC(n2ncc3c2C(CC)N(C)c2c(NC(/C=C(\N)NC(=O)C4CC4)=C(/N)C(=O)NC4CC4)cccc2-3)CC1C
InChIInChI=1S/C40H51B2N11O3/c1-6-31-36-27(21-45-53(36)25-17-18-52(22(2)19-25)40(41,42)32-12-8-11-29(48-32)39(56)50(3)4)26-9-7-10-28(35(26)51(31)5)47-30(34(44)38(55)46-24-15-16-24)20-33(43)49-37(54)23-13-14-23/h7-12,20-25,31,47H,6,13-19,43-44H2,1-5H3,(H,46,55)(H,49,54)/b33-20+,34-30+
InChIKeyPHDOYWPZUSLSHL-QYASEXOOSA-N
MW755.55 g/mol
LogP2.91
Rot. Bonds12

About CID 177346916

CID 177346916 (PubChem CID 177346916) has the molecular formula C40H51B2N11O3 and a molecular weight of 755.55 g/mol.

Molecular Properties

Compound NameCID 177346916
PubChem CID177346916
Molecular FormulaC40H51B2N11O3
Molecular Weight755.55 g/mol
Exact Mass755.44
IUPAC Name—
SMILES[B]C([B])(c1cccc(C(=O)N(C)C)n1)N1CCC(n2ncc3c2C(CC)N(C)c2c(NC(/C=C(\N)NC(=O)C4CC4)=C(/N)C(=O)NC4CC4)cccc2-3)CC1C
InChIInChI=1S/C40H51B2N11O3/c1-6-31-36-27(21-45-53(36)25-17-18-52(22(2)19-25)40(41,42)32-12-8-11-29(48-32)39(56)50(3)4)26-9-7-10-28(35(26)51(31)5)47-30(34(44)38(55)46-24-15-16-24)20-33(43)49-37(54)23-13-14-23/h7-12,20-25,31,47H,6,13-19,43-44H2,1-5H3,(H,46,55)(H,49,54)/b33-20+,34-30+
InChIKeyPHDOYWPZUSLSHL-QYASEXOOSA-N
XLogP2.91
TPSA179.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.55
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

Analyze CID 177346916 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
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
CID 177348889
CID 177348889
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
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
CID 177347580
CID 177347580
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

Frequently Asked Questions

What is the IUPAC name of CID 177346916?
The IUPAC name of CID 177346916 (CID 177346916) is not available.
What is the SMILES notation for CID 177346916?
The canonical SMILES for CID 177346916 is [B]C([B])(c1cccc(C(=O)N(C)C)n1)N1CCC(n2ncc3c2C(CC)N(C)c2c(NC(/C=C(\N)NC(=O)C4CC4)=C(/N)C(=O)NC4CC4)cccc2-3)CC1C.
What is the InChIKey of CID 177346916?
The InChIKey is PHDOYWPZUSLSHL-QYASEXOOSA-N. The full InChI is InChI=1S/C40H51B2N11O3/c1-6-31-36-27(21-45-53(36)25-17-18-52(22(2)19-25)40(41,42)32-12-8-11-29(48-32)39(56)50(3)4)26-9-7-10-28(35(26)51(31)5)47-30(34(44)38(55)46-24-15-16-24)20-33(43)49-37(54)23-13-14-23/h7-12,20-25,31,47H,6,13-19,43-44H2,1-5H3,(H,46,55)(H,49,54)/b33-20+,34-30+.
What are the key properties of CID 177346916?
CID 177346916 has a molecular weight of 755.55 g/mol, XLogP of 2.91, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177346916 is sourced from PubChem (CID 177346916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).