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

C37H51Cl2N3O7 — CID 129242475

IUPAC5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride
SMILESCc1ccc(C(C)CCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1.Cl.Cl
InChIInChI=1S/C37H49N3O7.2ClH/c1-23(6-5-9-34(44)39-21-31(42)35(45)36(46)32(43)22-41)25-11-10-24(2)26(18-25)19-40-37(15-16-37)30-20-38-17-14-28(30)29-7-3-4-8-33(29)47-27-12-13-27;;/h3-4,7-8,10-11,14,17-18,20,23,27,31-32,35-36,40-43,45-46H,5-6,9,12-13,15-16,19,21-22H2,1-2H3,(H,39,44);2*1H/t23?,31-,32+,35+,36+;;/m0../s1
InChIKeyYHPNMSYBTNRYHC-QUPIAXFHSA-N
MW720.74 g/mol
LogP4.05
Rot. Bonds18

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

5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride (PubChem CID 129242475) has the molecular formula C37H51Cl2N3O7 and a molecular weight of 720.74 g/mol. Its IUPAC name is 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride.

Molecular Properties

Compound Name5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride
PubChem CID129242475
Molecular FormulaC37H51Cl2N3O7
Molecular Weight720.74 g/mol
Exact Mass719.31
IUPAC Name5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride
SMILESCc1ccc(C(C)CCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1.Cl.Cl
InChIInChI=1S/C37H49N3O7.2ClH/c1-23(6-5-9-34(44)39-21-31(42)35(45)36(46)32(43)22-41)25-11-10-24(2)26(18-25)19-40-37(15-16-37)30-20-38-17-14-28(30)29-7-3-4-8-33(29)47-27-12-13-27;;/h3-4,7-8,10-11,14,17-18,20,23,27,31-32,35-36,40-43,45-46H,5-6,9,12-13,15-16,19,21-22H2,1-2H3,(H,39,44);2*1H/t23?,31-,32+,35+,36+;;/m0../s1
InChIKeyYHPNMSYBTNRYHC-QUPIAXFHSA-N
XLogP4.05
TPSA164.40 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.74
LogP ≤ 54.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride 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-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride?
The IUPAC name of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride (CID 129242475) is 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride.
What is the SMILES notation for 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride?
The canonical SMILES for 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride is Cc1ccc(C(C)CCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1.Cl.Cl.
What is the InChIKey of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride?
The InChIKey is YHPNMSYBTNRYHC-QUPIAXFHSA-N. The full InChI is InChI=1S/C37H49N3O7.2ClH/c1-23(6-5-9-34(44)39-21-31(42)35(45)36(46)32(43)22-41)25-11-10-24(2)26(18-25)19-40-37(15-16-37)30-20-38-17-14-28(30)29-7-3-4-8-33(29)47-27-12-13-27;;/h3-4,7-8,10-11,14,17-18,20,23,27,31-32,35-36,40-43,45-46H,5-6,9,12-13,15-16,19,21-22H2,1-2H3,(H,39,44);2*1H/t23?,31-,32+,35+,36+;;/m0../s1.
What are the key properties of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride?
5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride has a molecular weight of 720.74 g/mol, XLogP of 4.05, 18 rotatable bonds, 7 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-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride is sourced from PubChem (CID 129242475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).