CID 177347119

C37H38B2N10O2 — CID 177347119

IUPAC—
SMILES[B]C([B])(c1cccc(C=O)n1)N1CC(n2ncc3c2C(C)N(C)c2c(Nc4cc(NC)nnc4C(=O)NC)cc(-c4c(C)cccc4C)cc2-3)C1
InChIInChI=1S/C37H38B2N10O2/c1-20-9-7-10-21(2)32(20)23-13-26-27-16-42-49(25-17-48(18-25)37(38,39)30-12-8-11-24(19-50)43-30)34(27)22(3)47(6)35(26)29(14-23)44-28-15-31(40-4)45-46-33(28)36(51)41-5/h7-16,19,22,25H,17-18H2,1-6H3,(H,41,51)(H2,40,44,45)
InChIKeyPDLVNXHJEBSKDL-UHFFFAOYSA-N
MW676.40 g/mol
LogP4.49
Rot. Bonds9

About CID 177347119

CID 177347119 (PubChem CID 177347119) has the molecular formula C37H38B2N10O2 and a molecular weight of 676.40 g/mol.

Molecular Properties

Compound NameCID 177347119
PubChem CID177347119
Molecular FormulaC37H38B2N10O2
Molecular Weight676.40 g/mol
Exact Mass676.34
IUPAC Name—
SMILES[B]C([B])(c1cccc(C=O)n1)N1CC(n2ncc3c2C(C)N(C)c2c(Nc4cc(NC)nnc4C(=O)NC)cc(-c4c(C)cccc4C)cc2-3)C1
InChIInChI=1S/C37H38B2N10O2/c1-20-9-7-10-21(2)32(20)23-13-26-27-16-42-49(25-17-48(18-25)37(38,39)30-12-8-11-24(19-50)43-30)34(27)22(3)47(6)35(26)29(14-23)44-28-15-31(40-4)45-46-33(28)36(51)41-5/h7-16,19,22,25H,17-18H2,1-6H3,(H,41,51)(H2,40,44,45)
InChIKeyPDLVNXHJEBSKDL-UHFFFAOYSA-N
XLogP4.49
TPSA133.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.40
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze CID 177347119 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

CID 177347911
CID 177347911
CID 177348943
CID 177348943
CID 177348835
CID 177348835
CID 177348969
CID 177348969
CID 177347652
CID 177347652
CID 177347574
CID 177347574
6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177347536
6-(cyclopropanecarbonylamino)-4-[[4,5-dimethyl-3-(oxan-4-yl)-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177346880
CID 177347020
CID 177347020
CID 177348568
CID 177348568
6-(cyclopropanecarbonylamino)-4-[[3-[1-(6-ethylsulfonylpyridine-2-carbonyl)azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177347713
6-(cyclopropanecarbonylamino)-4-[[4,5-dimethyl-3-[1-[[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177346697

Frequently Asked Questions

What is the IUPAC name of CID 177347119?
The IUPAC name of CID 177347119 (CID 177347119) is not available.
What is the SMILES notation for CID 177347119?
The canonical SMILES for CID 177347119 is [B]C([B])(c1cccc(C=O)n1)N1CC(n2ncc3c2C(C)N(C)c2c(Nc4cc(NC)nnc4C(=O)NC)cc(-c4c(C)cccc4C)cc2-3)C1.
What is the InChIKey of CID 177347119?
The InChIKey is PDLVNXHJEBSKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38B2N10O2/c1-20-9-7-10-21(2)32(20)23-13-26-27-16-42-49(25-17-48(18-25)37(38,39)30-12-8-11-24(19-50)43-30)34(27)22(3)47(6)35(26)29(14-23)44-28-15-31(40-4)45-46-33(28)36(51)41-5/h7-16,19,22,25H,17-18H2,1-6H3,(H,41,51)(H2,40,44,45).
What are the key properties of CID 177347119?
CID 177347119 has a molecular weight of 676.40 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177347119 is sourced from PubChem (CID 177347119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).