CID 166152350

C42H44BN5O4 — CID 166152350

IUPAC—
SMILES[B]c1ccc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C=O)n(CCN4CCN(C)CC4)c23)cc1C=O
InChIInChI=1S/C42H44BN5O4/c1-29-41(38(44-46(29)3)28-52-32-16-17-37(43)31(25-32)26-49)36-13-7-12-35-34(14-8-24-51-40-15-6-10-30-9-4-5-11-33(30)40)39(27-50)48(42(35)36)23-22-47-20-18-45(2)19-21-47/h4-7,9-13,15-17,25-27H,8,14,18-24,28H2,1-3H3
InChIKeyUMKNNFPUURSAQL-UHFFFAOYSA-N
MW693.66 g/mol
LogP5.76
Rot. Bonds14

About CID 166152350

CID 166152350 (PubChem CID 166152350) has the molecular formula C42H44BN5O4 and a molecular weight of 693.66 g/mol.

Molecular Properties

Compound NameCID 166152350
PubChem CID166152350
Molecular FormulaC42H44BN5O4
Molecular Weight693.66 g/mol
Exact Mass693.35
IUPAC Name—
SMILES[B]c1ccc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C=O)n(CCN4CCN(C)CC4)c23)cc1C=O
InChIInChI=1S/C42H44BN5O4/c1-29-41(38(44-46(29)3)28-52-32-16-17-37(43)31(25-32)26-49)36-13-7-12-35-34(14-8-24-51-40-15-6-10-30-9-4-5-11-33(30)40)39(27-50)48(42(35)36)23-22-47-20-18-45(2)19-21-47/h4-7,9-13,15-17,25-27H,8,14,18-24,28H2,1-3H3
InChIKeyUMKNNFPUURSAQL-UHFFFAOYSA-N
XLogP5.76
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.66
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-[3-[(4-bromo-3-formylphenoxy)methyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 166155261
tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 174027816
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 167247619
3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 25144617
ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride
CID 162460491
methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 68936097
ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 145388189
7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 166022505
5,14-dimethyl-3-(morpholin-4-ylmethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene
CID 167040457
ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane
CID 167669183
3-(ethoxymethyl)-5,8-dimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
CID 146444257
6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde
CID 167233225

Frequently Asked Questions

What is the IUPAC name of CID 166152350?
The IUPAC name of CID 166152350 (CID 166152350) is not available.
What is the SMILES notation for CID 166152350?
The canonical SMILES for CID 166152350 is [B]c1ccc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C=O)n(CCN4CCN(C)CC4)c23)cc1C=O.
What is the InChIKey of CID 166152350?
The InChIKey is UMKNNFPUURSAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44BN5O4/c1-29-41(38(44-46(29)3)28-52-32-16-17-37(43)31(25-32)26-49)36-13-7-12-35-34(14-8-24-51-40-15-6-10-30-9-4-5-11-33(30)40)39(27-50)48(42(35)36)23-22-47-20-18-45(2)19-21-47/h4-7,9-13,15-17,25-27H,8,14,18-24,28H2,1-3H3.
What are the key properties of CID 166152350?
CID 166152350 has a molecular weight of 693.66 g/mol, XLogP of 5.76, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166152350 is sourced from PubChem (CID 166152350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).