CID 174045739

C30H29BFN9O3S — CID 174045739

IUPAC—
SMILES[B]C(C)(F)C1(c2cccc3c2nc(N[C@@H]2CN(C(=O)OCc4ccccc4)CCNC2=O)n2nc(-c4cnn(S)c4)nc32)CC1
InChIInChI=1S/C30H29BFN9O3S/c1-29(31,32)30(10-11-30)21-9-5-8-20-23(21)36-27(41-25(20)37-24(38-41)19-14-34-40(45)15-19)35-22-16-39(13-12-33-26(22)42)28(43)44-17-18-6-3-2-4-7-18/h2-9,14-15,22,45H,10-13,16-17H2,1H3,(H,33,42)(H,35,36)/t22-,29?/m1/s1
InChIKeyXYJYVLTYDOEUAU-DMDVIOLWSA-N
MW625.50 g/mol
LogP3.27
Rot. Bonds7

About CID 174045739

CID 174045739 (PubChem CID 174045739) has the molecular formula C30H29BFN9O3S and a molecular weight of 625.50 g/mol.

Molecular Properties

Compound NameCID 174045739
PubChem CID174045739
Molecular FormulaC30H29BFN9O3S
Molecular Weight625.50 g/mol
Exact Mass625.22
IUPAC Name—
SMILES[B]C(C)(F)C1(c2cccc3c2nc(N[C@@H]2CN(C(=O)OCc4ccccc4)CCNC2=O)n2nc(-c4cnn(S)c4)nc32)CC1
InChIInChI=1S/C30H29BFN9O3S/c1-29(31,32)30(10-11-30)21-9-5-8-20-23(21)36-27(41-25(20)37-24(38-41)19-14-34-40(45)15-19)35-22-16-39(13-12-33-26(22)42)28(43)44-17-18-6-3-2-4-7-18/h2-9,14-15,22,45H,10-13,16-17H2,1H3,(H,33,42)(H,35,36)/t22-,29?/m1/s1
InChIKeyXYJYVLTYDOEUAU-DMDVIOLWSA-N
XLogP3.27
TPSA131.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.50
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (6R)-6-[[7-ethylsulfonyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-5-oxo-1,4-diazepane-1-carboxylate
CID 156637179
(6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one
CID 156637262
3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one
CID 175738617
benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
CID 71648887
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
benzyl 3-(7-amino-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 23539625
benzyl (2R)-2-methyl-3-oxopiperazine-1-carboxylate
CID 72699156
benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate
CID 54227046
benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155190220
benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate
CID 163207712
1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072569
1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072570

Frequently Asked Questions

What is the IUPAC name of CID 174045739?
The IUPAC name of CID 174045739 (CID 174045739) is not available.
What is the SMILES notation for CID 174045739?
The canonical SMILES for CID 174045739 is [B]C(C)(F)C1(c2cccc3c2nc(N[C@@H]2CN(C(=O)OCc4ccccc4)CCNC2=O)n2nc(-c4cnn(S)c4)nc32)CC1.
What is the InChIKey of CID 174045739?
The InChIKey is XYJYVLTYDOEUAU-DMDVIOLWSA-N. The full InChI is InChI=1S/C30H29BFN9O3S/c1-29(31,32)30(10-11-30)21-9-5-8-20-23(21)36-27(41-25(20)37-24(38-41)19-14-34-40(45)15-19)35-22-16-39(13-12-33-26(22)42)28(43)44-17-18-6-3-2-4-7-18/h2-9,14-15,22,45H,10-13,16-17H2,1H3,(H,33,42)(H,35,36)/t22-,29?/m1/s1.
What are the key properties of CID 174045739?
CID 174045739 has a molecular weight of 625.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174045739 is sourced from PubChem (CID 174045739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).