2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate

C26H31Cl3N2O3 — CID 151267404

IUPAC2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1C[C@H]2C[C@@]34CC[C@@H]1[C@@H]2[C@@]31CCN(CC2CC2)[C@@H]4Cc2ccc(O)cc21
InChIInChI=1S/C26H31Cl3N2O3/c27-26(28,29)14-34-23(33)31-13-17-11-24-6-5-20(31)22(17)25(24)7-8-30(12-15-1-2-15)21(24)9-16-3-4-18(32)10-19(16)25/h3-4,10,15,17,20-22,32H,1-2,5-9,11-14H2/t17-,20-,21-,22-,24-,25+/m1/s1
InChIKeyNVQDVCAXTAKOFX-BIBHOBPJSA-N
MW525.90 g/mol
LogP5.28
Rot. Bonds3

About 2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate

2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate (PubChem CID 151267404) has the molecular formula C26H31Cl3N2O3 and a molecular weight of 525.90 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate
PubChem CID151267404
Molecular FormulaC26H31Cl3N2O3
Molecular Weight525.90 g/mol
Exact Mass524.14
IUPAC Name2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1C[C@H]2C[C@@]34CC[C@@H]1[C@@H]2[C@@]31CCN(CC2CC2)[C@@H]4Cc2ccc(O)cc21
InChIInChI=1S/C26H31Cl3N2O3/c27-26(28,29)14-34-23(33)31-13-17-11-24-6-5-20(31)22(17)25(24)7-8-30(12-15-1-2-15)21(24)9-16-3-4-18(32)10-19(16)25/h3-4,10,15,17,20-22,32H,1-2,5-9,11-14H2/t17-,20-,21-,22-,24-,25+/m1/s1
InChIKeyNVQDVCAXTAKOFX-BIBHOBPJSA-N
XLogP5.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.90
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate with MolForge

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Related Compounds

1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone
CID 89435315
(3S)-20-(cyclopropylmethyl)-5-methyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 167076304
[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 138683511
5-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1H-pyrazin-2-one
CID 122550923
2-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-4-one
CID 122550931
[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;hydrochloride
CID 169430252
[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(2-hydroxy-1,2-dihydropyridin-5-yl)methanone
CID 166814272
(1R,2S,3S,6S,9S,10R)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 71528854
[(1R,2S,3S,6R,9S,10R)-20-(2-aminoethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 129013675
(3S)-20-(cyclopropylmethyl)-5-(5-methoxypyrimidin-2-yl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 89435193
[(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 129034824
[(1R,2S,3S,6R,9S,10R)-20-(3-amino-2-hydroxypropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 118643267

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate (CID 151267404) is 2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate is O=C(OCC(Cl)(Cl)Cl)N1C[C@H]2C[C@@]34CC[C@@H]1[C@@H]2[C@@]31CCN(CC2CC2)[C@@H]4Cc2ccc(O)cc21.
What is the InChIKey of 2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate?
The InChIKey is NVQDVCAXTAKOFX-BIBHOBPJSA-N. The full InChI is InChI=1S/C26H31Cl3N2O3/c27-26(28,29)14-34-23(33)31-13-17-11-24-6-5-20(31)22(17)25(24)7-8-30(12-15-1-2-15)21(24)9-16-3-4-18(32)10-19(16)25/h3-4,10,15,17,20-22,32H,1-2,5-9,11-14H2/t17-,20-,21-,22-,24-,25+/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate?
2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate has a molecular weight of 525.90 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate is sourced from PubChem (CID 151267404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).