morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone

C25H26N4O4 — CID 177244715

IUPACmorpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone
SMILESO=C(c1cn(CC2CC=C(c3cccc([N+](=O)[O-])c3)CC2)c2cccnc12)N1CCOCC1
InChIInChI=1S/C25H26N4O4/c30-25(27-11-13-33-14-12-27)22-17-28(23-5-2-10-26-24(22)23)16-18-6-8-19(9-7-18)20-3-1-4-21(15-20)29(31)32/h1-5,8,10,15,17-18H,6-7,9,11-14,16H2
InChIKeyJOPFPECBUKOOKL-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.30
Rot. Bonds5

About morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone

morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone (PubChem CID 177244715) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone
PubChem CID177244715
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Namemorpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone
SMILESO=C(c1cn(CC2CC=C(c3cccc([N+](=O)[O-])c3)CC2)c2cccnc12)N1CCOCC1
InChIInChI=1S/C25H26N4O4/c30-25(27-11-13-33-14-12-27)22-17-28(23-5-2-10-26-24(22)23)16-18-6-8-19(9-7-18)20-3-1-4-21(15-20)29(31)32/h1-5,8,10,15,17-18H,6-7,9,11-14,16H2
InChIKeyJOPFPECBUKOOKL-UHFFFAOYSA-N
XLogP4.30
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

morpholin-4-yl-[1-[(4-phenylcyclohex-3-en-1-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone
CID 177244714
[1-[(4-cyclohexylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 177244844
[1-(2-adamantylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 177244796
[1-[[4-[4-(methoxymethyl)phenyl]cyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 177244937
[1-[(4-phenylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-piperidin-1-ylmethanone
CID 177244912
morpholin-4-yl-[1-[3-(N-phenylanilino)propyl]pyrrolo[3,2-b]pyridin-3-yl]methanone
CID 177244772
N-(2-methoxyethyl)-N-methyl-4-[4-[[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexyl]benzamide
CID 177244839
morpholin-4-yl-[1-[4-(3-nitrophenyl)but-3-ynyl]indol-3-yl]methanone
CID 178132833
methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate
CID 177244684
ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 58801072
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
4-[4-(3-nitrophenyl)pyrimidin-2-yl]morpholine
CID 66493906

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone?
The IUPAC name of morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone (CID 177244715) is morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone?
The canonical SMILES for morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone is O=C(c1cn(CC2CC=C(c3cccc([N+](=O)[O-])c3)CC2)c2cccnc12)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone?
The InChIKey is JOPFPECBUKOOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-25(27-11-13-33-14-12-27)22-17-28(23-5-2-10-26-24(22)23)16-18-6-8-19(9-7-18)20-3-1-4-21(15-20)29(31)32/h1-5,8,10,15,17-18H,6-7,9,11-14,16H2.
What are the key properties of morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone?
morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone has a molecular weight of 446.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[1-[[4-(3-nitrophenyl)cyclohex-3-en-1-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanone is sourced from PubChem (CID 177244715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).