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

C38H51N3O7 — CID 129242472

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

5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (PubChem CID 129242472) has the molecular formula C38H51N3O7 and a molecular weight of 661.84 g/mol. Its IUPAC name is 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.

Molecular Properties

• Compound Name: 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
• PubChem CID: 129242472
• Molecular Formula: C38H51N3O7
• Molecular Weight: 661.84 g/mol
• Exact Mass: 661.37
• IUPAC Name: 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
• SMILES: Cc1ccc(C(C)CCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1
• InChI: InChI=1S/C38H51N3O7/c1-24(7-6-10-35(45)41(3)22-32(43)36(46)37(47)33(44)23-42)26-12-11-25(2)27(19-26)20-40-38(16-17-38)31-21-39-18-15-29(31)30-8-4-5-9-34(30)48-28-13-14-28/h4-5,8-9,11-12,15,18-19,21,24,28,32-33,36-37,40,42-44,46-47H,6-7,10,13-14,16-17,20,22-23H2,1-3H3/t24?,32-,33+,36+,37+/m0/s1
• InChIKey: XVSBNFMNNNPQPK-YMPVADNQSA-N
• XLogP: 3.55
• TPSA: 155.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.84
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-methyl-N-[(2S,3R,4R,5R)-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-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (CID 129242472) is 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-methyl-N-[(2S,3R,4R,5R)-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-methyl-N-[(2S,3R,4R,5R)-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-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is Cc1ccc(C(C)CCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1.

What is the InChIKey of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?

The InChIKey is XVSBNFMNNNPQPK-YMPVADNQSA-N. The full InChI is InChI=1S/C38H51N3O7/c1-24(7-6-10-35(45)41(3)22-32(43)36(46)37(47)33(44)23-42)26-12-11-25(2)27(19-26)20-40-38(16-17-38)31-21-39-18-15-29(31)30-8-4-5-9-34(30)48-28-13-14-28/h4-5,8-9,11-12,15,18-19,21,24,28,32-33,36-37,40,42-44,46-47H,6-7,10,13-14,16-17,20,22-23H2,1-3H3/t24?,32-,33+,36+,37+/m0/s1.

What are the key properties of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?

5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide has a molecular weight of 661.84 g/mol, XLogP of 3.55, 18 rotatable bonds, 6 hydrogen bond donors, and 9 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-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is sourced from PubChem (CID 129242472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).