methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate

C26H35F3N2O4 — CID 11755565

IUPACmethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)[C@@]2(C(C)C)CC[C@@H](NC3CCOCC3)C2)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H35F3N2O4/c1-16(2)25(9-6-20(13-25)30-19-7-10-35-11-8-19)24(33)31-14-17-12-18(26(27,28)29)4-5-21(17)22(15-31)23(32)34-3/h4-5,12,16,19-20,22,30H,6-11,13-15H2,1-3H3/t20-,22?,25+/m1/s1
InChIKeyCAYLIFQWVCCGOY-NSULSOORSA-N
MW496.57 g/mol
LogP4.27
Rot. Bonds5

About methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate

methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 11755565) has the molecular formula C26H35F3N2O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID11755565
Molecular FormulaC26H35F3N2O4
Molecular Weight496.57 g/mol
Exact Mass496.25
IUPAC Namemethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)[C@@]2(C(C)C)CC[C@@H](NC3CCOCC3)C2)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H35F3N2O4/c1-16(2)25(9-6-20(13-25)30-19-7-10-35-11-8-19)24(33)31-14-17-12-18(26(27,28)29)4-5-21(17)22(15-31)23(32)34-3/h4-5,12,16,19-20,22,30H,6-11,13-15H2,1-3H3/t20-,22?,25+/m1/s1
InChIKeyCAYLIFQWVCCGOY-NSULSOORSA-N
XLogP4.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 11755565) is methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate is COC(=O)C1CN(C(=O)[C@@]2(C(C)C)CC[C@@H](NC3CCOCC3)C2)Cc2cc(C(F)(F)F)ccc21.
What is the InChIKey of methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is CAYLIFQWVCCGOY-NSULSOORSA-N. The full InChI is InChI=1S/C26H35F3N2O4/c1-16(2)25(9-6-20(13-25)30-19-7-10-35-11-8-19)24(33)31-14-17-12-18(26(27,28)29)4-5-21(17)22(15-31)23(32)34-3/h4-5,12,16,19-20,22,30H,6-11,13-15H2,1-3H3/t20-,22?,25+/m1/s1.
What are the key properties of methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?
methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 11755565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).