2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane

C47H55Cl2N9O5 — CID 159281245

IUPAC2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane
SMILESCCOC(=O)CC1=Nc2ccccc2C1.CCOC(=O)c1cc2ccc(N3CCCN(C)CC3)nc2n2c1nc1ccccc12.CN1CCCNCC1.O=Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C23H25N5O2.C12H13NO2.C6H3Cl2NO.C6H14N2/c1-3-30-23(29)17-15-16-9-10-20(27-12-6-11-26(2)13-14-27)25-21(16)28-19-8-5-4-7-18(19)24-22(17)28;1-2-15-12(14)8-10-7-9-5-3-4-6-11(9)13-10;7-5-2-1-4(3-10)6(8)9-5;1-8-5-2-3-7-4-6-8/h4-5,7-10,15H,3,6,11-14H2,1-2H3;3-6H,2,7-8H2,1H3;1-3H;7H,2-6H2,1H3
InChIKeyKYYDOKSIRITIGP-UHFFFAOYSA-N
MW896.92 g/mol
LogP7.74
Rot. Bonds7

About 2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane

2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane (PubChem CID 159281245) has the molecular formula C47H55Cl2N9O5 and a molecular weight of 896.92 g/mol. Its IUPAC name is 2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane.

Molecular Properties

Compound Name2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane
PubChem CID159281245
Molecular FormulaC47H55Cl2N9O5
Molecular Weight896.92 g/mol
Exact Mass895.37
IUPAC Name2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane
SMILESCCOC(=O)CC1=Nc2ccccc2C1.CCOC(=O)c1cc2ccc(N3CCCN(C)CC3)nc2n2c1nc1ccccc12.CN1CCCNCC1.O=Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C23H25N5O2.C12H13NO2.C6H3Cl2NO.C6H14N2/c1-3-30-23(29)17-15-16-9-10-20(27-12-6-11-26(2)13-14-27)25-21(16)28-19-8-5-4-7-18(19)24-22(17)28;1-2-15-12(14)8-10-7-9-5-3-4-6-11(9)13-10;7-5-2-1-4(3-10)6(8)9-5;1-8-5-2-3-7-4-6-8/h4-5,7-10,15H,3,6,11-14H2,1-2H3;3-6H,2,7-8H2,1H3;1-3H;7H,2-6H2,1H3
InChIKeyKYYDOKSIRITIGP-UHFFFAOYSA-N
XLogP7.74
TPSA146.86 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.92
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 118509929
[2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 140737040
2-(4-methyl-1,4-diazepan-1-yl)-N-(oxan-4-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 134443270
2-(1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
CID 118509848
ethyl 2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
CID 118509917
ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 159823344
2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 158433253
4-methyl-9-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene
CID 139357378
ethyl 5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 122672896
N-methyl-4-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 118509888
tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate
CID 174618782
ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093128

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane?
The IUPAC name of 2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane (CID 159281245) is 2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane.
What is the SMILES notation for 2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane?
The canonical SMILES for 2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane is CCOC(=O)CC1=Nc2ccccc2C1.CCOC(=O)c1cc2ccc(N3CCCN(C)CC3)nc2n2c1nc1ccccc12.CN1CCCNCC1.O=Cc1ccc(Cl)nc1Cl.
What is the InChIKey of 2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane?
The InChIKey is KYYDOKSIRITIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2.C12H13NO2.C6H3Cl2NO.C6H14N2/c1-3-30-23(29)17-15-16-9-10-20(27-12-6-11-26(2)13-14-27)25-21(16)28-19-8-5-4-7-18(19)24-22(17)28;1-2-15-12(14)8-10-7-9-5-3-4-6-11(9)13-10;7-5-2-1-4(3-10)6(8)9-5;1-8-5-2-3-7-4-6-8/h4-5,7-10,15H,3,6,11-14H2,1-2H3;3-6H,2,7-8H2,1H3;1-3H;7H,2-6H2,1H3.
What are the key properties of 2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane?
2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane has a molecular weight of 896.92 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloropyridine-3-carbaldehyde;ethyl 2-(3H-indol-2-yl)acetate;ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;1-methyl-1,4-diazepane is sourced from PubChem (CID 159281245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).