5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C25H31IN2O7 — CID 4609195

About 5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 4609195) has the molecular formula C25H31IN2O7 and a molecular weight of 598.43 g/mol. Its IUPAC name is 5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 4609195
• Molecular Formula: C25H31IN2O7
• Molecular Weight: 598.43 g/mol
• Exact Mass: 598.12
• IUPAC Name: 5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC2CC2)C(=O)C2CC2)C1O
• InChI: InChI=1S/C25H31IN2O7/c1-34-21-9-15(13-30)8-18(26)23(21)35-20-11-17(24(32)27-6-7-29)10-19(22(20)31)28(12-14-2-3-14)25(33)16-4-5-16/h8-9,11,13-14,16,19-20,22,29,31H,2-7,10,12H2,1H3,(H,27,32)
• InChIKey: HMQWWDVSCIMHJM-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.43
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of 5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 4609195) is 5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC2CC2)C(=O)C2CC2)C1O.

What is the InChIKey of 5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is HMQWWDVSCIMHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31IN2O7/c1-34-21-9-15(13-30)8-18(26)23(21)35-20-11-17(24(32)27-6-7-29)10-19(22(20)31)28(12-14-2-3-14)25(33)16-4-5-16/h8-9,11,13-14,16,19-20,22,29,31H,2-7,10,12H2,1H3,(H,27,32).

What are the key properties of 5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 598.43 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 4609195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).