CID 174105190

C26H26BN3O — CID 174105190

IUPAC—
SMILES[B]C1(Cc2cccc(C#C)n2)CCN(C(=O)c2cccnc2C(/C=C\C)=C/C=C)CC1
InChIInChI=1S/C26H26BN3O/c1-4-9-20(10-5-2)24-23(13-8-16-28-24)25(31)30-17-14-26(27,15-18-30)19-22-12-7-11-21(6-3)29-22/h3-5,7-13,16H,1,14-15,17-19H2,2H3/b10-5-,20-9+
InChIKeyBSDBSMIHKSNPSH-YPSDHDDDSA-N
MW407.33 g/mol
LogP4.41
Rot. Bonds6

About CID 174105190

CID 174105190 (PubChem CID 174105190) has the molecular formula C26H26BN3O and a molecular weight of 407.33 g/mol.

Molecular Properties

Compound NameCID 174105190
PubChem CID174105190
Molecular FormulaC26H26BN3O
Molecular Weight407.33 g/mol
Exact Mass407.22
IUPAC Name—
SMILES[B]C1(Cc2cccc(C#C)n2)CCN(C(=O)c2cccnc2C(/C=C\C)=C/C=C)CC1
InChIInChI=1S/C26H26BN3O/c1-4-9-20(10-5-2)24-23(13-8-16-28-24)25(31)30-17-14-26(27,15-18-30)19-22-12-7-11-21(6-3)29-22/h3-5,7-13,16H,1,14-15,17-19H2,2H3/b10-5-,20-9+
InChIKeyBSDBSMIHKSNPSH-YPSDHDDDSA-N
XLogP4.41
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone
CID 170152700
CID 174105147
CID 174105147
1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile
CID 155731257
(2-amino-3-pyridinyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 63162097
(2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55691428
(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60715997
2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 144801696
(2-ethoxy-3-pyridinyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622980
(2-amino-3-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 62156557
ethyl 4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 84574983
3-(4,4-dimethyl-3-phenylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 136566907
(3,3-dimethylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107522862

Frequently Asked Questions

What is the IUPAC name of CID 174105190?
The IUPAC name of CID 174105190 (CID 174105190) is not available.
What is the SMILES notation for CID 174105190?
The canonical SMILES for CID 174105190 is [B]C1(Cc2cccc(C#C)n2)CCN(C(=O)c2cccnc2C(/C=C\C)=C/C=C)CC1.
What is the InChIKey of CID 174105190?
The InChIKey is BSDBSMIHKSNPSH-YPSDHDDDSA-N. The full InChI is InChI=1S/C26H26BN3O/c1-4-9-20(10-5-2)24-23(13-8-16-28-24)25(31)30-17-14-26(27,15-18-30)19-22-12-7-11-21(6-3)29-22/h3-5,7-13,16H,1,14-15,17-19H2,2H3/b10-5-,20-9+.
What are the key properties of CID 174105190?
CID 174105190 has a molecular weight of 407.33 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174105190 is sourced from PubChem (CID 174105190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).