(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol

C28H36N4O — CID 89435149

IUPAC(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
SMILESCCCN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2c2nc(C)cc(C)n2)C1
InChIInChI=1S/C28H36N4O/c1-4-10-31-11-9-28-22-14-21(33)6-5-19(22)13-24(31)27(28)8-7-23-25(28)20(15-27)16-32(23)26-29-17(2)12-18(3)30-26/h5-6,12,14,20,23-25,33H,4,7-11,13,15-16H2,1-3H3/t20-,23?,24?,25?,27?,28?/m1/s1
InChIKeyILLNPLCEDOIYEU-FHRHOYQYSA-N
MW444.62 g/mol
LogP4.38
Rot. Bonds3

About (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol

(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol (PubChem CID 89435149) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol.

Molecular Properties

Compound Name(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
PubChem CID89435149
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
SMILESCCCN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2c2nc(C)cc(C)n2)C1
InChIInChI=1S/C28H36N4O/c1-4-10-31-11-9-28-22-14-21(33)6-5-19(22)13-24(31)27(28)8-7-23-25(28)20(15-27)16-32(23)26-29-17(2)12-18(3)30-26/h5-6,12,14,20,23-25,33H,4,7-11,13,15-16H2,1-3H3/t20-,23?,24?,25?,27?,28?/m1/s1
InChIKeyILLNPLCEDOIYEU-FHRHOYQYSA-N
XLogP4.38
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol with MolForge

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Related Compounds

(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-[2-(methylamino)ethyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 90397730
(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
(3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
CID 90392422
(3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
CID 90392440
(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-(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-(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
tert-butyl (3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate
CID 121309563
tert-butyl (3R)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-20-carboxylate
CID 129034880
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
[(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 90384499
[(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 (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
The IUPAC name of (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol (CID 89435149) is (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol.
What is the SMILES notation for (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
The canonical SMILES for (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol is CCCN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2c2nc(C)cc(C)n2)C1.
What is the InChIKey of (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
The InChIKey is ILLNPLCEDOIYEU-FHRHOYQYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-4-10-31-11-9-28-22-14-21(33)6-5-19(22)13-24(31)27(28)8-7-23-25(28)20(15-27)16-32(23)26-29-17(2)12-18(3)30-26/h5-6,12,14,20,23-25,33H,4,7-11,13,15-16H2,1-3H3/t20-,23?,24?,25?,27?,28?/m1/s1.
What are the key properties of (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol?
(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol has a molecular weight of 444.62 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol is sourced from PubChem (CID 89435149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).