6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide

C17H21I2N5O — CID 163696293

IUPAC6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide
SMILESCNC1(CNC(=O)c2cc(I)c(NI)c3cccnc23)CCNCC1
InChIInChI=1S/C17H21I2N5O/c1-20-17(4-7-21-8-5-17)10-23-16(25)12-9-13(18)15(24-19)11-3-2-6-22-14(11)12/h2-3,6,9,20-21,24H,4-5,7-8,10H2,1H3,(H,23,25)
InChIKeyJXGMJWPOTLJNJZ-UHFFFAOYSA-N
MW565.20 g/mol
LogP2.67
Rot. Bonds5

About 6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide

6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide (PubChem CID 163696293) has the molecular formula C17H21I2N5O and a molecular weight of 565.20 g/mol. Its IUPAC name is 6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound Name6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide
PubChem CID163696293
Molecular FormulaC17H21I2N5O
Molecular Weight565.20 g/mol
Exact Mass564.98
IUPAC Name6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide
SMILESCNC1(CNC(=O)c2cc(I)c(NI)c3cccnc23)CCNCC1
InChIInChI=1S/C17H21I2N5O/c1-20-17(4-7-21-8-5-17)10-23-16(25)12-9-13(18)15(24-19)11-3-2-6-22-14(11)12/h2-3,6,9,20-21,24H,4-5,7-8,10H2,1H3,(H,23,25)
InChIKeyJXGMJWPOTLJNJZ-UHFFFAOYSA-N
XLogP2.67
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.20
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide
CID 90459149
6-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide
CID 120890313
N-[(4-methylpiperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 166270354
N-[[1-(aminomethyl)cyclopropyl]methyl]quinoline-8-carboxamide
CID 115456767
N-[(1-hydroxycyclobutyl)methyl]quinoline-5-carboxamide
CID 115668807
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-6-pyridin-2-yl-1H-pyridine-3-carboxamide;dihydrochloride
CID 120889018
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-morpholin-4-ylpyridine-3-carboxamide;dihydrochloride
CID 120890644
5-chloro-N-(2-piperidin-3-ylethyl)quinoline-8-carboxamide
CID 119558118
ethane;N-(4-ethylpiperidin-4-yl)-3-methylpyridine-2-carboxamide
CID 162725478
N-(2-hydroxypropyl)benzo[f]quinoline-5-carboxamide
CID 110893927
N-(4-methylpiperidin-4-yl)quinoline-5-carboxamide
CID 114696345
N-[[2-(ethoxymethyl)phenyl]methyl]benzo[f]quinoline-5-carboxamide
CID 55753701

Frequently Asked Questions

What is the IUPAC name of 6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of 6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide (CID 163696293) is 6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for 6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for 6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide is CNC1(CNC(=O)c2cc(I)c(NI)c3cccnc23)CCNCC1.
What is the InChIKey of 6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide?
The InChIKey is JXGMJWPOTLJNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21I2N5O/c1-20-17(4-7-21-8-5-17)10-23-16(25)12-9-13(18)15(24-19)11-3-2-6-22-14(11)12/h2-3,6,9,20-21,24H,4-5,7-8,10H2,1H3,(H,23,25).
What are the key properties of 6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide?
6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide has a molecular weight of 565.20 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 163696293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).