5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide

C41H57N3O8 — CID 175607824

IUPAC5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
SMILESCOCCCN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCC(C)c1ccc(C)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C41H57N3O8/c1-27(8-6-11-38(48)44(20-7-21-51-3)25-35(46)39(49)40(50)36(47)26-45)29-13-12-28(2)30(22-29)23-43-41(17-18-41)34-24-42-19-16-32(34)33-9-4-5-10-37(33)52-31-14-15-31/h4-5,9-10,12-13,16,19,22,24,27,31,35-36,39-40,43,45-47,49-50H,6-8,11,14-15,17-18,20-21,23,25-26H2,1-3H3
InChIKeyVDGSQFCBJLSKCX-UHFFFAOYSA-N
MW719.92 g/mol
LogP3.95
Rot. Bonds22

About 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide

5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide (PubChem CID 175607824) has the molecular formula C41H57N3O8 and a molecular weight of 719.92 g/mol. Its IUPAC name is 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide.

Molecular Properties

Compound Name5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
PubChem CID175607824
Molecular FormulaC41H57N3O8
Molecular Weight719.92 g/mol
Exact Mass719.41
IUPAC Name5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
SMILESCOCCCN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCC(C)c1ccc(C)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C41H57N3O8/c1-27(8-6-11-38(48)44(20-7-21-51-3)25-35(46)39(49)40(50)36(47)26-45)29-13-12-28(2)30(22-29)23-43-41(17-18-41)34-24-42-19-16-32(34)33-9-4-5-10-37(33)52-31-14-15-31/h4-5,9-10,12-13,16,19,22,24,27,31,35-36,39-40,43,45-47,49-50H,6-8,11,14-15,17-18,20-21,23,25-26H2,1-3H3
InChIKeyVDGSQFCBJLSKCX-UHFFFAOYSA-N
XLogP3.95
TPSA164.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.92
LogP ≤ 53.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?
The IUPAC name of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide (CID 175607824) is 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide.
What is the SMILES notation for 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?
The canonical SMILES for 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide is COCCCN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCC(C)c1ccc(C)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?
The InChIKey is VDGSQFCBJLSKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N3O8/c1-27(8-6-11-38(48)44(20-7-21-51-3)25-35(46)39(49)40(50)36(47)26-45)29-13-12-28(2)30(22-29)23-43-41(17-18-41)34-24-42-19-16-32(34)33-9-4-5-10-37(33)52-31-14-15-31/h4-5,9-10,12-13,16,19,22,24,27,31,35-36,39-40,43,45-47,49-50H,6-8,11,14-15,17-18,20-21,23,25-26H2,1-3H3.
What are the key properties of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?
5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide has a molecular weight of 719.92 g/mol, XLogP of 3.95, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide is sourced from PubChem (CID 175607824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).