1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea

C37H48ClN3O7 — CID 146410248

About 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea

1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea (PubChem CID 146410248) has the molecular formula C37H48ClN3O7 and a molecular weight of 682.26 g/mol. Its IUPAC name is 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea.

Molecular Properties

• Compound Name: 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea
• PubChem CID: 146410248
• Molecular Formula: C37H48ClN3O7
• Molecular Weight: 682.26 g/mol
• Exact Mass: 681.32
• IUPAC Name: 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea
• SMILES: CC(CCCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)CCO)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• InChI: InChI=1S/C37H48ClN3O7/c1-24(6-4-5-17-40-36(46)41-22-33(44)35(45)32(43)14-19-42)25-9-12-31(38)26(20-25)23-47-37(15-16-37)30-21-39-18-13-28(30)29-7-2-3-8-34(29)48-27-10-11-27/h2-3,7-9,12-13,18,20-21,24,27,32-33,35,42-45H,4-6,10-11,14-17,19,22-23H2,1H3,(H2,40,41,46)/t24?,32-,33+,35+/m1/s1
• InChIKey: MDQPKRUDGJQCFP-ABDCLPBTSA-N
• XLogP: 5.19
• TPSA: 153.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.26
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea?

The IUPAC name of 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea (CID 146410248) is 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea.

What is the SMILES notation for 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea?

The canonical SMILES for 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea is CC(CCCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)CCO)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.

What is the InChIKey of 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea?

The InChIKey is MDQPKRUDGJQCFP-ABDCLPBTSA-N. The full InChI is InChI=1S/C37H48ClN3O7/c1-24(6-4-5-17-40-36(46)41-22-33(44)35(45)32(43)14-19-42)25-9-12-31(38)26(20-25)23-47-37(15-16-37)30-21-39-18-13-28(30)29-7-2-3-8-34(29)48-27-10-11-27/h2-3,7-9,12-13,18,20-21,24,27,32-33,35,42-45H,4-6,10-11,14-17,19,22-23H2,1H3,(H2,40,41,46)/t24?,32-,33+,35+/m1/s1.

What are the key properties of 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea?

1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea has a molecular weight of 682.26 g/mol, XLogP of 5.19, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea is sourced from PubChem (CID 146410248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).