5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide

C34H43Cl2N3O7 — CID 129241869

IUPAC5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
SMILESCOc1ccccc1-c1ccncc1C1(NCc2cc(Cl)c(CCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2Cl)CC1
InChIInChI=1S/C34H43Cl2N3O7/c1-39(19-28(41)32(44)33(45)29(42)20-40)31(43)10-6-3-7-21-15-27(36)22(16-26(21)35)17-38-34(12-13-34)25-18-37-14-11-23(25)24-8-4-5-9-30(24)46-2/h4-5,8-9,11,14-16,18,28-29,32-33,38,40-42,44-45H,3,6-7,10,12-13,17,19-20H2,1-2H3/t28-,29+,32+,33+/m0/s1
InChIKeyNCIOMBXQMSHYGB-CKYDDUCJSA-N
MW676.64 g/mol
LogP3.45
Rot. Bonds17

About 5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide

5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide (PubChem CID 129241869) has the molecular formula C34H43Cl2N3O7 and a molecular weight of 676.64 g/mol. Its IUPAC name is 5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide.

Molecular Properties

Compound Name5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
PubChem CID129241869
Molecular FormulaC34H43Cl2N3O7
Molecular Weight676.64 g/mol
Exact Mass675.25
IUPAC Name5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
SMILESCOc1ccccc1-c1ccncc1C1(NCc2cc(Cl)c(CCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2Cl)CC1
InChIInChI=1S/C34H43Cl2N3O7/c1-39(19-28(41)32(44)33(45)29(42)20-40)31(43)10-6-3-7-21-15-27(36)22(16-26(21)35)17-38-34(12-13-34)25-18-37-14-11-23(25)24-8-4-5-9-30(24)46-2/h4-5,8-9,11,14-16,18,28-29,32-33,38,40-42,44-45H,3,6-7,10,12-13,17,19-20H2,1-2H3/t28-,29+,32+,33+/m0/s1
InChIKeyNCIOMBXQMSHYGB-CKYDDUCJSA-N
XLogP3.45
TPSA155.61 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.64
LogP ≤ 53.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
The IUPAC name of 5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide (CID 129241869) is 5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide.
What is the SMILES notation for 5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
The canonical SMILES for 5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide is COc1ccccc1-c1ccncc1C1(NCc2cc(Cl)c(CCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2Cl)CC1.
What is the InChIKey of 5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
The InChIKey is NCIOMBXQMSHYGB-CKYDDUCJSA-N. The full InChI is InChI=1S/C34H43Cl2N3O7/c1-39(19-28(41)32(44)33(45)29(42)20-40)31(43)10-6-3-7-21-15-27(36)22(16-26(21)35)17-38-34(12-13-34)25-18-37-14-11-23(25)24-8-4-5-9-30(24)46-2/h4-5,8-9,11,14-16,18,28-29,32-33,38,40-42,44-45H,3,6-7,10,12-13,17,19-20H2,1-2H3/t28-,29+,32+,33+/m0/s1.
What are the key properties of 5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide has a molecular weight of 676.64 g/mol, XLogP of 3.45, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dichloro-4-[[[1-[4-(2-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide is sourced from PubChem (CID 129241869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).