ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate

C29H37N5O5 — CID 123918174

IUPACethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate
SMILES[H]/N=C/C(/C=N/[H])c1cc2c(CC(CCC(=O)OCC)C3CCOC(CC)C3)c(C(=O)c3cnn(C)c3)oc2cn1
InChIInChI=1S/C29H37N5O5/c1-4-22-10-19(8-9-38-22)18(6-7-27(35)37-5-2)11-24-23-12-25(20(13-30)14-31)32-16-26(23)39-29(24)28(36)21-15-33-34(3)17-21/h12-20,22,30-31H,4-11H2,1-3H3/b30-13+,31-14+
InChIKeyCYMPJCUCIUXTJQ-HNZHSOEWSA-N
MW535.65 g/mol
LogP4.88
Rot. Bonds13

About ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate

ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate (PubChem CID 123918174) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate
PubChem CID123918174
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Nameethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate
SMILES[H]/N=C/C(/C=N/[H])c1cc2c(CC(CCC(=O)OCC)C3CCOC(CC)C3)c(C(=O)c3cnn(C)c3)oc2cn1
InChIInChI=1S/C29H37N5O5/c1-4-22-10-19(8-9-38-22)18(6-7-27(35)37-5-2)11-24-23-12-25(20(13-30)14-31)32-16-26(23)39-29(24)28(36)21-15-33-34(3)17-21/h12-20,22,30-31H,4-11H2,1-3H3/b30-13+,31-14+
InChIKeyCYMPJCUCIUXTJQ-HNZHSOEWSA-N
XLogP4.88
TPSA144.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate with MolForge

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Related Compounds

ethyl N-[(2S)-2-ethyloxan-4-yl]-N-[2-(1-methylpyrazole-4-carbonyl)-5-(1-methylpyrazol-4-yl)furo[2,3-c]pyridin-3-yl]carbamate
CID 126729708
ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate
CID 129409435
ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate
CID 126729706
ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate
CID 54890518
ethyl 3-[ethoxycarbonyl-[(2S,4S)-2-ethyloxan-4-yl]amino]-5-(2H-pyrrol-4-yl)furo[2,3-c]pyridine-2-carboxylate
CID 159267100
ethyl N-(2-ethyloxan-4-yl)-N-[2-[methoxy(methyl)carbamoyl]-6-methyl-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridin-3-yl]carbamate
CID 123333267
ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate
CID 116792106
3-(2-ethyloxan-4-yl)-12-(2-methyl-1,3-oxazol-5-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
CID 123229495
1-methyl-4-(oxolan-2-ylmethoxy)pyrazole
CID 116794075
[2-[2-[2-(dimethylamino)-4-pyridinyl]ethyl]morpholin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 110114065
ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate
CID 3442422
oxolan-2-ylmethyl 4-amino-1-methylpyrazole-3-carboxylate
CID 65355547

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate?
The IUPAC name of ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate (CID 123918174) is ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate.
What is the SMILES notation for ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate?
The canonical SMILES for ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate is [H]/N=C/C(/C=N/[H])c1cc2c(CC(CCC(=O)OCC)C3CCOC(CC)C3)c(C(=O)c3cnn(C)c3)oc2cn1.
What is the InChIKey of ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate?
The InChIKey is CYMPJCUCIUXTJQ-HNZHSOEWSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-4-22-10-19(8-9-38-22)18(6-7-27(35)37-5-2)11-24-23-12-25(20(13-30)14-31)32-16-26(23)39-29(24)28(36)21-15-33-34(3)17-21/h12-20,22,30-31H,4-11H2,1-3H3/b30-13+,31-14+.
What are the key properties of ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate?
ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate has a molecular weight of 535.65 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate is sourced from PubChem (CID 123918174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).