6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide

C32H43N7O6 — CID 146530349

IUPAC6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2cc(NC(=O)N(CC(CCC(O)CO)NC(C)=O)c3ccc(C(N)=O)cc3)ccc2n1
InChIInChI=1S/C32H43N7O6/c1-4-38(5-2)17-16-34-31(44)29-14-8-23-18-24(10-15-28(23)37-29)36-32(45)39(26-11-6-22(7-12-26)30(33)43)19-25(35-21(3)41)9-13-27(42)20-40/h6-8,10-12,14-15,18,25,27,40,42H,4-5,9,13,16-17,19-20H2,1-3H3,(H2,33,43)(H,34,44)(H,35,41)(H,36,45)
InChIKeyGBMKICVRMKUNDP-UHFFFAOYSA-N
MW621.74 g/mol
LogP2.08
Rot. Bonds16

About 6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide

6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide (PubChem CID 146530349) has the molecular formula C32H43N7O6 and a molecular weight of 621.74 g/mol. Its IUPAC name is 6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide
PubChem CID146530349
Molecular FormulaC32H43N7O6
Molecular Weight621.74 g/mol
Exact Mass621.33
IUPAC Name6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2cc(NC(=O)N(CC(CCC(O)CO)NC(C)=O)c3ccc(C(N)=O)cc3)ccc2n1
InChIInChI=1S/C32H43N7O6/c1-4-38(5-2)17-16-34-31(44)29-14-8-23-18-24(10-15-28(23)37-29)36-32(45)39(26-11-6-22(7-12-26)30(33)43)19-25(35-21(3)41)9-13-27(42)20-40/h6-8,10-12,14-15,18,25,27,40,42H,4-5,9,13,16-17,19-20H2,1-3H3,(H2,33,43)(H,34,44)(H,35,41)(H,36,45)
InChIKeyGBMKICVRMKUNDP-UHFFFAOYSA-N
XLogP2.08
TPSA190.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 52.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(diethylamino)ethyl]-6-(125I)iodoquinoline-2-carboxamide;dihydrochloride
CID 24879197
2-(diethylamino)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]benzoate;(2,5-dioxopyrrolidin-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diethylamino)ethylcarbamoyl]quinolin-6-yl]carbamate
CID 164967106
4-acetamido-N-[2-(diethylamino)ethyl]benzamide;hydron;chloride
CID 67108272
3-[(2-amino-2-methylpropanoyl)amino]-N-[2-(diethylamino)ethyl]benzamide
CID 119847657
N-[2-(dipropylamino)ethyl]-6-iodoquinoline-2-carboxamide
CID 59228679
N-[2-(dipropylamino)ethyl]-6-iodoquinoline-2-carboxamide;dihydrochloride
CID 157235603
3-[[4-(aminomethyl)benzoyl]amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride
CID 119847686
N-[2-(diethylamino)ethyl]-6-(131I)iodoquinoxaline-2-carboxamide;dihydrochloride
CID 90664604
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
3-[2-(diethylamino)ethylamino]benzamide
CID 107811316
6-N-(3-acetylphenyl)-2-N-(3-methylbutyl)pyridine-2,6-dicarboxamide
CID 109099391
N-[2-(diethylamino)ethyl]-4-(dimethylamino)benzamide
CID 47101000

Frequently Asked Questions

What is the IUPAC name of 6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide?
The IUPAC name of 6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide (CID 146530349) is 6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide.
What is the SMILES notation for 6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide?
The canonical SMILES for 6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide is CCN(CC)CCNC(=O)c1ccc2cc(NC(=O)N(CC(CCC(O)CO)NC(C)=O)c3ccc(C(N)=O)cc3)ccc2n1.
What is the InChIKey of 6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide?
The InChIKey is GBMKICVRMKUNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O6/c1-4-38(5-2)17-16-34-31(44)29-14-8-23-18-24(10-15-28(23)37-29)36-32(45)39(26-11-6-22(7-12-26)30(33)43)19-25(35-21(3)41)9-13-27(42)20-40/h6-8,10-12,14-15,18,25,27,40,42H,4-5,9,13,16-17,19-20H2,1-3H3,(H2,33,43)(H,34,44)(H,35,41)(H,36,45).
What are the key properties of 6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide?
6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide has a molecular weight of 621.74 g/mol, XLogP of 2.08, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-acetamido-5,6-dihydroxyhexyl)-(4-carbamoylphenyl)carbamoyl]amino]-N-[2-(diethylamino)ethyl]quinoline-2-carboxamide is sourced from PubChem (CID 146530349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).