(1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide

C22H24ClN5O4 — CID 171107051

IUPAC(1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide
SMILESCNC(=O)[C@@]12CC3[C@@H]1[C@@H](n1cnc4c5c(c(Cl)nc41)C(=O)CC(C)N5)[C@]31OC(C)(C)O[C@H]21
InChIInChI=1S/C22H24ClN5O4/c1-8-5-10(29)11-13(26-8)14-17(27-16(11)23)28(7-25-14)15-12-9-6-21(12,19(30)24-4)18-22(9,15)32-20(2,3)31-18/h7-9,12,15,18,26H,5-6H2,1-4H3,(H,24,30)/t8?,9?,12-,15-,18-,21+,22-/m1/s1
InChIKeyJORRBFCDWLYHJS-SJIKYZLWSA-N
MW457.92 g/mol
LogP2.30
Rot. Bonds2

About (1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide

(1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide (PubChem CID 171107051) has the molecular formula C22H24ClN5O4 and a molecular weight of 457.92 g/mol. Its IUPAC name is (1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide
PubChem CID171107051
Molecular FormulaC22H24ClN5O4
Molecular Weight457.92 g/mol
Exact Mass457.15
IUPAC Name(1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide
SMILESCNC(=O)[C@@]12CC3[C@@H]1[C@@H](n1cnc4c5c(c(Cl)nc41)C(=O)CC(C)N5)[C@]31OC(C)(C)O[C@H]21
InChIInChI=1S/C22H24ClN5O4/c1-8-5-10(29)11-13(26-8)14-17(27-16(11)23)28(7-25-14)15-12-9-6-21(12,19(30)24-4)18-22(9,15)32-20(2,3)31-18/h7-9,12,15,18,26H,5-6H2,1-4H3,(H,24,30)/t8?,9?,12-,15-,18-,21+,22-/m1/s1
InChIKeyJORRBFCDWLYHJS-SJIKYZLWSA-N
XLogP2.30
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide with MolForge

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Related Compounds

3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)cyclopentane-1-carboxylic acid;propane-2,2-diol
CID 171107142
cis-(2S,4R)-3-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-4-(2-hydroxypropan-2-yloxy)-2-methylcyclopentane-1-carbaldehyde
CID 171107225
(1R,2S,4S,5R,6S)-5-[5-chloro-7-(cyclobutylmethylamino)imidazo[4,5-b]pyridin-3-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide
CID 162735466
(1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 68763260
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide
CID 135996023
[3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol
CID 171107361
(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 140567418
(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 170795482
(1R,2S,5S,7S)-6-[5-chloro-7-(cyclopropylmethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide
CID 163651520
(1R,3R,4R)-3-(6-aminopurin-9-yl)-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-1-carboxamide
CID 70902213
(1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide
CID 154684663
2-amino-9-[(2R,4S,5S)-4,5-diamino-5-[diamino(aminooxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 135554457

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide?
The IUPAC name of (1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide (CID 171107051) is (1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide.
What is the SMILES notation for (1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide?
The canonical SMILES for (1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide is CNC(=O)[C@@]12CC3[C@@H]1[C@@H](n1cnc4c5c(c(Cl)nc41)C(=O)CC(C)N5)[C@]31OC(C)(C)O[C@H]21.
What is the InChIKey of (1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide?
The InChIKey is JORRBFCDWLYHJS-SJIKYZLWSA-N. The full InChI is InChI=1S/C22H24ClN5O4/c1-8-5-10(29)11-13(26-8)14-17(27-16(11)23)28(7-25-14)15-12-9-6-21(12,19(30)24-4)18-22(9,15)32-20(2,3)31-18/h7-9,12,15,18,26H,5-6H2,1-4H3,(H,24,30)/t8?,9?,12-,15-,18-,21+,22-/m1/s1.
What are the key properties of (1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide?
(1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide has a molecular weight of 457.92 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7R)-2-(5-chloro-8-methyl-6-oxo-8,9-dihydro-7H-imidazo[4,5-h][1,6]naphthyridin-3-yl)-N,9,9-trimethyl-8,10-dioxatetracyclo[5.3.0.01,4.03,6]decane-6-carboxamide is sourced from PubChem (CID 171107051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).