(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid

C45H46ClN3O5 — CID 158703664

About (3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid

(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid (PubChem CID 158703664) has the molecular formula C45H46ClN3O5 and a molecular weight of 744.33 g/mol. Its IUPAC name is (3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid
• PubChem CID: 158703664
• Molecular Formula: C45H46ClN3O5
• Molecular Weight: 744.33 g/mol
• Exact Mass: 743.31
• IUPAC Name: (3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)CCC3N(C)C)c1C
• InChI: InChI=1S/C45H46ClN3O5/c1-28-35(9-6-12-38(28)39-13-7-11-37(29(39)2)32-14-16-40-33(19-32)15-17-42(40)49(3)4)27-54-44-22-43(53-26-31-18-30(23-47)24-48-25-31)34(20-41(44)46)8-5-10-36(50)21-45(51)52/h6-7,9,11-14,16,18-20,22,24-25,36,42,50H,5,8,10,15,17,21,26-27H2,1-4H3,(H,51,52)/t36-,42?/m1/s1
• InChIKey: IHVVFHUVNUWYGA-RTAOZKFSSA-N
• XLogP: 9.42
• TPSA: 115.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.33
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid?

The IUPAC name of (3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid (CID 158703664) is (3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid.

What is the SMILES notation for (3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid?

The canonical SMILES for (3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)CCC3N(C)C)c1C.

What is the InChIKey of (3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid?

The InChIKey is IHVVFHUVNUWYGA-RTAOZKFSSA-N. The full InChI is InChI=1S/C45H46ClN3O5/c1-28-35(9-6-12-38(28)39-13-7-11-37(29(39)2)32-14-16-40-33(19-32)15-17-42(40)49(3)4)27-54-44-22-43(53-26-31-18-30(23-47)24-48-25-31)34(20-41(44)46)8-5-10-36(50)21-45(51)52/h6-7,9,11-14,16,18-20,22,24-25,36,42,50H,5,8,10,15,17,21,26-27H2,1-4H3,(H,51,52)/t36-,42?/m1/s1.

What are the key properties of (3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid?

(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid has a molecular weight of 744.33 g/mol, XLogP of 9.42, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid is sourced from PubChem (CID 158703664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).