[5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol

C28H34N8O7 — CID 156649362

IUPAC[5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol
SMILESCC(C)n1cc(C(O)(O)Oc2cnc3cc(N4CCOCC4)nc(OC4CCC(n5ccnc5)CC4)c3c2)c([N+](=O)[O-])n1
InChIInChI=1S/C28H34N8O7/c1-18(2)35-16-23(26(32-35)36(39)40)28(37,38)43-21-13-22-24(30-15-21)14-25(33-9-11-41-12-10-33)31-27(22)42-20-5-3-19(4-6-20)34-8-7-29-17-34/h7-8,13-20,37-38H,3-6,9-12H2,1-2H3
InChIKeyRQOQKRLMVPZAFU-UHFFFAOYSA-N
MW594.63 g/mol
LogP3.09
Rot. Bonds9

About [5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol

[5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol (PubChem CID 156649362) has the molecular formula C28H34N8O7 and a molecular weight of 594.63 g/mol. Its IUPAC name is [5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol.

Molecular Properties

Compound Name[5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol
PubChem CID156649362
Molecular FormulaC28H34N8O7
Molecular Weight594.63 g/mol
Exact Mass594.26
IUPAC Name[5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol
SMILESCC(C)n1cc(C(O)(O)Oc2cnc3cc(N4CCOCC4)nc(OC4CCC(n5ccnc5)CC4)c3c2)c([N+](=O)[O-])n1
InChIInChI=1S/C28H34N8O7/c1-18(2)35-16-23(26(32-35)36(39)40)28(37,38)43-21-13-22-24(30-15-21)14-25(33-9-11-41-12-10-33)31-27(22)42-20-5-3-19(4-6-20)34-8-7-29-17-34/h7-8,13-20,37-38H,3-6,9-12H2,1-2H3
InChIKeyRQOQKRLMVPZAFU-UHFFFAOYSA-N
XLogP3.09
TPSA175.95 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-2-methylbut-3-yn-2-ol
CID 165113562
4-[1-[[5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-propan-2-ylpyrazol-5-amine
CID 156649401
5-(4-imidazol-1-ylcyclohexyl)oxy-N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide
CID 165113243
5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-N-propylsulfonyl-1,6-naphthyridine-3-carboxamide
CID 165113460
4-[3-[1-[(1,5-dimethylpyrrol-2-yl)methyl]tetrazol-5-yl]-5-(4-imidazol-1-ylcyclohexyl)oxy-1,6-naphthyridin-7-yl]morpholine
CID 175633315
2-(4-imidazol-1-ylcyclohexyl)oxy-N-methylsulfonyl-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide
CID 171762821
2-(4-imidazol-1-ylcyclohexyl)oxy-N-methoxy-7-morpholin-4-yl-1,6-naphthyridine-3-carboxamide
CID 171762831
4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine
CID 156649395
4-[5-(4-pyrrol-1-ylcyclohexyl)oxy-3-(2H-tetrazol-5-yl)-1,6-naphthyridin-7-yl]morpholine
CID 175633196
2-[2-[[4-[(3-methyl-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyacetic acid
CID 175633179
6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile
CID 165113482
4-(3-bromo-5-cyclohexyloxy-1,6-naphthyridin-7-yl)morpholine
CID 165113101

Frequently Asked Questions

What is the IUPAC name of [5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol?
The IUPAC name of [5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol (CID 156649362) is [5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol.
What is the SMILES notation for [5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol?
The canonical SMILES for [5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol is CC(C)n1cc(C(O)(O)Oc2cnc3cc(N4CCOCC4)nc(OC4CCC(n5ccnc5)CC4)c3c2)c([N+](=O)[O-])n1.
What is the InChIKey of [5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol?
The InChIKey is RQOQKRLMVPZAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O7/c1-18(2)35-16-23(26(32-35)36(39)40)28(37,38)43-21-13-22-24(30-15-21)14-25(33-9-11-41-12-10-33)31-27(22)42-20-5-3-19(4-6-20)34-8-7-29-17-34/h7-8,13-20,37-38H,3-6,9-12H2,1-2H3.
What are the key properties of [5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol?
[5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol has a molecular weight of 594.63 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-imidazol-1-ylcyclohexyl)oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy-(3-nitro-1-propan-2-ylpyrazol-4-yl)methanediol is sourced from PubChem (CID 156649362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).