CID 165070201

C34H41BN7O3 — CID 165070201

IUPAC—
SMILESCCc1nc2c(N)nc3cccnc3c2n1CCCCCC(=O)c1ccccc1N(C)C.CN(C)c1ccccc1C(=O)O.[B]
InChIInChI=1S/C25H30N6O.C9H11NO2.B/c1-4-21-29-23-24(22-18(28-25(23)26)12-10-15-27-22)31(21)16-9-5-6-14-20(32)17-11-7-8-13-19(17)30(2)3;1-10(2)8-6-4-3-5-7(8)9(11)12;/h7-8,10-13,15H,4-6,9,14,16H2,1-3H3,(H2,26,28);3-6H,1-2H3,(H,11,12);
InChIKeyGBWJPXJROHGAEV-UHFFFAOYSA-N
MW606.56 g/mol
LogP5.70
Rot. Bonds11

About CID 165070201

CID 165070201 (PubChem CID 165070201) has the molecular formula C34H41BN7O3 and a molecular weight of 606.56 g/mol.

Molecular Properties

Compound NameCID 165070201
PubChem CID165070201
Molecular FormulaC34H41BN7O3
Molecular Weight606.56 g/mol
Exact Mass606.34
IUPAC Name—
SMILESCCc1nc2c(N)nc3cccnc3c2n1CCCCCC(=O)c1ccccc1N(C)C.CN(C)c1ccccc1C(=O)O.[B]
InChIInChI=1S/C25H30N6O.C9H11NO2.B/c1-4-21-29-23-24(22-18(28-25(23)26)12-10-15-27-22)31(21)16-9-5-6-14-20(32)17-11-7-8-13-19(17)30(2)3;1-10(2)8-6-4-3-5-7(8)9(11)12;/h7-8,10-13,15H,4-6,9,14,16H2,1-3H3,(H2,26,28);3-6H,1-2H3,(H,11,12);
InChIKeyGBWJPXJROHGAEV-UHFFFAOYSA-N
XLogP5.70
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.56
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 10001667
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N-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-4-(dimethylamino)-3,5-difluorobenzamide
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tert-butyl N-[2-(4-amino-2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)ethyl]carbamate
CID 22172751
2-ethyl-1-[4-[methyl(thietan-3-yl)amino]butyl]imidazo[4,5-c]quinolin-4-amine
CID 138461549
N-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]pyrazine-2-carboxamide
CID 154682733
2-ethyl-1-propylimidazo[4,5-c]quinolin-4-amine
CID 143008317
1-(2-aminoethyl)-2-(methoxymethyl)imidazo[4,5-c][1,5]naphthyridin-4-amine
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Frequently Asked Questions

What is the IUPAC name of CID 165070201?
The IUPAC name of CID 165070201 (CID 165070201) is not available.
What is the SMILES notation for CID 165070201?
The canonical SMILES for CID 165070201 is CCc1nc2c(N)nc3cccnc3c2n1CCCCCC(=O)c1ccccc1N(C)C.CN(C)c1ccccc1C(=O)O.[B].
What is the InChIKey of CID 165070201?
The InChIKey is GBWJPXJROHGAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O.C9H11NO2.B/c1-4-21-29-23-24(22-18(28-25(23)26)12-10-15-27-22)31(21)16-9-5-6-14-20(32)17-11-7-8-13-19(17)30(2)3;1-10(2)8-6-4-3-5-7(8)9(11)12;/h7-8,10-13,15H,4-6,9,14,16H2,1-3H3,(H2,26,28);3-6H,1-2H3,(H,11,12);.
What are the key properties of CID 165070201?
CID 165070201 has a molecular weight of 606.56 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165070201 is sourced from PubChem (CID 165070201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).