CID 177347580

C37H43B2N11O3 — CID 177347580

IUPAC—
SMILES[B]C([B])(c1cccc(C(=O)N2CCCC2)n1)N1CC(n2ncc3c2CN(C)c2c(NC(/C=C(\N)NC(=O)C4CC4)=C(/N)C(=O)NC4CC4)cccc2-3)C1
InChIInChI=1S/C37H43B2N11O3/c1-47-20-29-25(17-42-50(29)23-18-49(19-23)37(38,39)30-9-5-8-27(45-30)36(53)48-14-2-3-15-48)24-6-4-7-26(33(24)47)44-28(32(41)35(52)43-22-12-13-22)16-31(40)46-34(51)21-10-11-21/h4-9,16-17,21-23,44H,2-3,10-15,18-20,40-41H2,1H3,(H,43,52)(H,46,51)/b31-16+,32-28+
InChIKeyAWVGVAHOZPOUPS-LPOAASNZSA-N
MW711.45 g/mol
LogP1.32
Rot. Bonds11

About CID 177347580

CID 177347580 (PubChem CID 177347580) has the molecular formula C37H43B2N11O3 and a molecular weight of 711.45 g/mol.

Molecular Properties

Compound NameCID 177347580
PubChem CID177347580
Molecular FormulaC37H43B2N11O3
Molecular Weight711.45 g/mol
Exact Mass711.37
IUPAC Name—
SMILES[B]C([B])(c1cccc(C(=O)N2CCCC2)n1)N1CC(n2ncc3c2CN(C)c2c(NC(/C=C(\N)NC(=O)C4CC4)=C(/N)C(=O)NC4CC4)cccc2-3)C1
InChIInChI=1S/C37H43B2N11O3/c1-47-20-29-25(17-42-50(29)23-18-49(19-23)37(38,39)30-9-5-8-27(45-30)36(53)48-14-2-3-15-48)24-6-4-7-26(33(24)47)44-28(32(41)35(52)43-22-12-13-22)16-31(40)46-34(51)21-10-11-21/h4-9,16-17,21-23,44H,2-3,10-15,18-20,40-41H2,1H3,(H,43,52)(H,46,51)/b31-16+,32-28+
InChIKeyAWVGVAHOZPOUPS-LPOAASNZSA-N
XLogP1.32
TPSA179.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.45
LogP ≤ 51.32
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'}

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Related Compounds

CID 177348889
CID 177348889
CID 177347483
CID 177347483
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 177347466
CID 177347466
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
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 177348730
CID 177348730
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
CID 177346916
CID 177346916
CID 177347020
CID 177347020
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-(cyclopropanecarbonylamino)-N-methyl-4-[[5-methyl-3-[1-[6-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177347854

Frequently Asked Questions

What is the IUPAC name of CID 177347580?
The IUPAC name of CID 177347580 (CID 177347580) is not available.
What is the SMILES notation for CID 177347580?
The canonical SMILES for CID 177347580 is [B]C([B])(c1cccc(C(=O)N2CCCC2)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 177347580?
The InChIKey is AWVGVAHOZPOUPS-LPOAASNZSA-N. The full InChI is InChI=1S/C37H43B2N11O3/c1-47-20-29-25(17-42-50(29)23-18-49(19-23)37(38,39)30-9-5-8-27(45-30)36(53)48-14-2-3-15-48)24-6-4-7-26(33(24)47)44-28(32(41)35(52)43-22-12-13-22)16-31(40)46-34(51)21-10-11-21/h4-9,16-17,21-23,44H,2-3,10-15,18-20,40-41H2,1H3,(H,43,52)(H,46,51)/b31-16+,32-28+.
What are the key properties of CID 177347580?
CID 177347580 has a molecular weight of 711.45 g/mol, XLogP of 1.32, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177347580 is sourced from PubChem (CID 177347580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).