1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde

C48H67FN10O5 — CID 176562122

IUPAC1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde
SMILESCC1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(c2ccc(C=O)cc2)O1.CN1CCC(CN2CCCC(F)C2)CC1.CNC(=O)N(CCC=O)c1cnc2c(c1)c(C)cn2C
InChIInChI=1S/C22H26N4O3.C14H18N4O2.C12H23FN2/c1-14-11-26(12-21(29-14)16-8-6-15(13-27)7-9-16)19(22(24)25)10-18(23)17-4-2-3-5-20(17)28;1-10-9-17(3)13-12(10)7-11(8-16-13)18(5-4-6-19)14(20)15-2;1-14-7-4-11(5-8-14)9-15-6-2-3-12(13)10-15/h2-10,13-14,21,28H,11-12,23-25H2,1H3;6-9H,4-5H2,1-3H3,(H,15,20);11-12H,2-10H2,1H3/b18-10-;;
InChIKeyMCPYRQCCTGZPIB-YJPGMQMWSA-N
MW883.13 g/mol
LogP5.43
Rot. Bonds11

About 1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde

1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde (PubChem CID 176562122) has the molecular formula C48H67FN10O5 and a molecular weight of 883.13 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde.

Molecular Properties

Compound Name1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde
PubChem CID176562122
Molecular FormulaC48H67FN10O5
Molecular Weight883.13 g/mol
Exact Mass882.53
IUPAC Name1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde
SMILESCC1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(c2ccc(C=O)cc2)O1.CN1CCC(CN2CCCC(F)C2)CC1.CNC(=O)N(CCC=O)c1cnc2c(c1)c(C)cn2C
InChIInChI=1S/C22H26N4O3.C14H18N4O2.C12H23FN2/c1-14-11-26(12-21(29-14)16-8-6-15(13-27)7-9-16)19(22(24)25)10-18(23)17-4-2-3-5-20(17)28;1-10-9-17(3)13-12(10)7-11(8-16-13)18(5-4-6-19)14(20)15-2;1-14-7-4-11(5-8-14)9-15-6-2-3-12(13)10-15/h2-10,13-14,21,28H,11-12,23-25H2,1H3;6-9H,4-5H2,1-3H3,(H,15,20);11-12H,2-10H2,1H3/b18-10-;;
InChIKeyMCPYRQCCTGZPIB-YJPGMQMWSA-N
XLogP5.43
TPSA201.54 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.13
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde?
The IUPAC name of 1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde (CID 176562122) is 1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde.
What is the SMILES notation for 1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde?
The canonical SMILES for 1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde is CC1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(c2ccc(C=O)cc2)O1.CN1CCC(CN2CCCC(F)C2)CC1.CNC(=O)N(CCC=O)c1cnc2c(c1)c(C)cn2C.
What is the InChIKey of 1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde?
The InChIKey is MCPYRQCCTGZPIB-YJPGMQMWSA-N. The full InChI is InChI=1S/C22H26N4O3.C14H18N4O2.C12H23FN2/c1-14-11-26(12-21(29-14)16-8-6-15(13-27)7-9-16)19(22(24)25)10-18(23)17-4-2-3-5-20(17)28;1-10-9-17(3)13-12(10)7-11(8-16-13)18(5-4-6-19)14(20)15-2;1-14-7-4-11(5-8-14)9-15-6-2-3-12(13)10-15/h2-10,13-14,21,28H,11-12,23-25H2,1H3;6-9H,4-5H2,1-3H3,(H,15,20);11-12H,2-10H2,1H3/b18-10-;;.
What are the key properties of 1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde?
1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde has a molecular weight of 883.13 g/mol, XLogP of 5.43, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)-3-methyl-1-(3-oxopropyl)urea;3-fluoro-1-[(1-methylpiperidin-4-yl)methyl]piperidine;4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzaldehyde is sourced from PubChem (CID 176562122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).