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

C41H56N4O8 — CID 175607734

IUPAC5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
SMILESCc1ccc(C(C)CCCC(=O)N(CC(=O)N(C)C)CC(O)C(O)C(O)C(O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C41H56N4O8/c1-26(8-7-11-37(49)45(24-38(50)44(3)4)23-34(47)39(51)40(52)35(48)25-46)28-13-12-27(2)29(20-28)21-43-41(17-18-41)33-22-42-19-16-31(33)32-9-5-6-10-36(32)53-30-14-15-30/h5-6,9-10,12-13,16,19-20,22,26,30,34-35,39-40,43,46-48,51-52H,7-8,11,14-15,17-18,21,23-25H2,1-4H3
InChIKeySEOWVOYPAMAXGV-UHFFFAOYSA-N
MW732.92 g/mol
LogP3.00
Rot. Bonds20

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

5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide (PubChem CID 175607734) has the molecular formula C41H56N4O8 and a molecular weight of 732.92 g/mol. Its IUPAC name is 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[2-(dimethylamino)-2-oxoethyl]-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-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
PubChem CID175607734
Molecular FormulaC41H56N4O8
Molecular Weight732.92 g/mol
Exact Mass732.41
IUPAC Name5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
SMILESCc1ccc(C(C)CCCC(=O)N(CC(=O)N(C)C)CC(O)C(O)C(O)C(O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C41H56N4O8/c1-26(8-7-11-37(49)45(24-38(50)44(3)4)23-34(47)39(51)40(52)35(48)25-46)28-13-12-27(2)29(20-28)21-43-41(17-18-41)33-22-42-19-16-31(33)32-9-5-6-10-36(32)53-30-14-15-30/h5-6,9-10,12-13,16,19-20,22,26,30,34-35,39-40,43,46-48,51-52H,7-8,11,14-15,17-18,21,23-25H2,1-4H3
InChIKeySEOWVOYPAMAXGV-UHFFFAOYSA-N
XLogP3.00
TPSA175.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.92
LogP ≤ 53.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[2-(dimethylamino)-2-oxoethyl]-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-[2-(dimethylamino)-2-oxoethyl]-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-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide (CID 175607734) is 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[2-(dimethylamino)-2-oxoethyl]-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-[2-(dimethylamino)-2-oxoethyl]-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-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide is Cc1ccc(C(C)CCCC(=O)N(CC(=O)N(C)C)CC(O)C(O)C(O)C(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-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?
The InChIKey is SEOWVOYPAMAXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N4O8/c1-26(8-7-11-37(49)45(24-38(50)44(3)4)23-34(47)39(51)40(52)35(48)25-46)28-13-12-27(2)29(20-28)21-43-41(17-18-41)33-22-42-19-16-31(33)32-9-5-6-10-36(32)53-30-14-15-30/h5-6,9-10,12-13,16,19-20,22,26,30,34-35,39-40,43,46-48,51-52H,7-8,11,14-15,17-18,21,23-25H2,1-4H3.
What are the key properties of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?
5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide has a molecular weight of 732.92 g/mol, XLogP of 3.00, 20 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-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide is sourced from PubChem (CID 175607734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).