CID 145059157

C24H27B2N3O2 — CID 145059157

IUPAC—
SMILES[B]C1([B])OC(N)=NC12c1cc(-c3cncc(C)c3)ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1
InChIInChI=1S/C24H27B2N3O2/c1-14-8-18(13-28-12-14)16-4-5-17-11-22(7-6-20(30-3)15(2)10-22)23(19(17)9-16)24(25,26)31-21(27)29-23/h4-5,8-9,12-13,15,20H,6-7,10-11H2,1-3H3,(H2,27,29)/t15-,20-,22-,23?/m0/s1
InChIKeyCLQOTQHZVVUKCQ-HUJXXYTHSA-N
MW411.12 g/mol
LogP2.97
Rot. Bonds2

About CID 145059157

CID 145059157 (PubChem CID 145059157) has the molecular formula C24H27B2N3O2 and a molecular weight of 411.12 g/mol.

Molecular Properties

Compound NameCID 145059157
PubChem CID145059157
Molecular FormulaC24H27B2N3O2
Molecular Weight411.12 g/mol
Exact Mass411.23
IUPAC Name—
SMILES[B]C1([B])OC(N)=NC12c1cc(-c3cncc(C)c3)ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1
InChIInChI=1S/C24H27B2N3O2/c1-14-8-18(13-28-12-14)16-4-5-17-11-22(7-6-20(30-3)15(2)10-22)23(19(17)9-16)24(25,26)31-21(27)29-23/h4-5,8-9,12-13,15,20H,6-7,10-11H2,1-3H3,(H2,27,29)/t15-,20-,22-,23?/m0/s1
InChIKeyCLQOTQHZVVUKCQ-HUJXXYTHSA-N
XLogP2.97
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 145059117
CID 145059117
CID 140897845
CID 140897845
CID 139431181
CID 139431181
CID 145059101
CID 145059101
CID 140897870
CID 140897870
CID 140897852
CID 140897852
CID 58198178
CID 58198178
CID 140897865
CID 140897865
3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine
CID 130444127
CID 67979593
CID 67979593
CID 67979498
CID 67979498
6'-(5-Chloropyridin-3-yl)-4-(difluoromethyl)-5-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine
CID 86692168

Frequently Asked Questions

What is the IUPAC name of CID 145059157?
The IUPAC name of CID 145059157 (CID 145059157) is not available.
What is the SMILES notation for CID 145059157?
The canonical SMILES for CID 145059157 is [B]C1([B])OC(N)=NC12c1cc(-c3cncc(C)c3)ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1.
What is the InChIKey of CID 145059157?
The InChIKey is CLQOTQHZVVUKCQ-HUJXXYTHSA-N. The full InChI is InChI=1S/C24H27B2N3O2/c1-14-8-18(13-28-12-14)16-4-5-17-11-22(7-6-20(30-3)15(2)10-22)23(19(17)9-16)24(25,26)31-21(27)29-23/h4-5,8-9,12-13,15,20H,6-7,10-11H2,1-3H3,(H2,27,29)/t15-,20-,22-,23?/m0/s1.
What are the key properties of CID 145059157?
CID 145059157 has a molecular weight of 411.12 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145059157 is sourced from PubChem (CID 145059157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).