(1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C30H35NO4 — CID 122636784

IUPAC(1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESC[C@@H](OCC(O)CNC(C)(C)Cc1ccc2ccccc2c1)c1cccc2c1C[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C30H35NO4/c1-18(23-9-6-10-24-25(23)14-26-27(24)28(26)29(33)34)35-17-22(32)16-31-30(2,3)15-19-11-12-20-7-4-5-8-21(20)13-19/h4-13,18,22,26-28,31-32H,14-17H2,1-3H3,(H,33,34)/t18-,22?,26+,27-,28-/m1/s1
InChIKeyBEJGSOJGVMJOOQ-CEMLZEMOSA-N
MW473.61 g/mol
LogP4.86
Rot. Bonds10

About (1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 122636784) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is (1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID122636784
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name(1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESC[C@@H](OCC(O)CNC(C)(C)Cc1ccc2ccccc2c1)c1cccc2c1C[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C30H35NO4/c1-18(23-9-6-10-24-25(23)14-26-27(24)28(26)29(33)34)35-17-22(32)16-31-30(2,3)15-19-11-12-20-7-4-5-8-21(20)13-19/h4-13,18,22,26-28,31-32H,14-17H2,1-3H3,(H,33,34)/t18-,22?,26+,27-,28-/m1/s1
InChIKeyBEJGSOJGVMJOOQ-CEMLZEMOSA-N
XLogP4.86
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid with MolForge

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Related Compounds

6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636580
(2R)-1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-[1-(2-methylphenyl)ethoxy]propan-2-ol
CID 10222076
4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid
CID 59016809
3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid
CID 11155032
4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid
CID 67074830
2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid
CID 11203030
5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid
CID 11488414
methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate
CID 58027450
(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636786
5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67074618
2-hydroxy-4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
CID 59016705
2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid
CID 53324272

Frequently Asked Questions

What is the IUPAC name of (1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 122636784) is (1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is C[C@@H](OCC(O)CNC(C)(C)Cc1ccc2ccccc2c1)c1cccc2c1C[C@@H]1[C@@H](C(=O)O)[C@H]21.
What is the InChIKey of (1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is BEJGSOJGVMJOOQ-CEMLZEMOSA-N. The full InChI is InChI=1S/C30H35NO4/c1-18(23-9-6-10-24-25(23)14-26-27(24)28(26)29(33)34)35-17-22(32)16-31-30(2,3)15-19-11-12-20-7-4-5-8-21(20)13-19/h4-13,18,22,26-28,31-32H,14-17H2,1-3H3,(H,33,34)/t18-,22?,26+,27-,28-/m1/s1.
What are the key properties of (1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
(1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 473.61 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 122636784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).