[(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone

C27H29N3O4 — CID 110148038

IUPAC[(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
SMILESCC1(C)Oc2ccc(O)cc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)[C@H]3C[C@H]21
InChIInChI=1S/C27H29N3O4/c1-27(2)21-14-22-24(33-25(21)20-13-19(31)6-7-23(20)34-27)8-10-30(22)26(32)18-5-3-4-17(12-18)15-29-11-9-28-16-29/h3-7,9,11-13,16,21-22,24-25,31H,8,10,14-15H2,1-2H3/t21-,22+,24-,25+/m1/s1
InChIKeyIWHDSEVLVONMSW-OUMDNPPYSA-N
MW459.55 g/mol
LogP4.17
Rot. Bonds3

About [(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone

[(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone (PubChem CID 110148038) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is [(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
PubChem CID110148038
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name[(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
SMILESCC1(C)Oc2ccc(O)cc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)[C@H]3C[C@H]21
InChIInChI=1S/C27H29N3O4/c1-27(2)21-14-22-24(33-25(21)20-13-19(31)6-7-23(20)34-27)8-10-30(22)26(32)18-5-3-4-17(12-18)15-29-11-9-28-16-29/h3-7,9,11-13,16,21-22,24-25,31H,8,10,14-15H2,1-2H3/t21-,22+,24-,25+/m1/s1
InChIKeyIWHDSEVLVONMSW-OUMDNPPYSA-N
XLogP4.17
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone with MolForge

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Related Compounds

3-[[(1S,10S,12S,17S)-5-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]methyl]benzoic acid
CID 110157158
3-[[(1R,10R,12R,17R)-5-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]benzoic acid
CID 110147665
[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 110144207
[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-(3-methyl-2-pyridinyl)methanone
CID 110144218
5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid
CID 110147623
2-[1-[3-(imidazol-1-ylmethyl)benzoyl]-5,5-dimethylpyrrolidin-3-yl]acetic acid
CID 166303751
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 128984884
5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid
CID 110147625
[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]-[4-(methoxymethyl)phenyl]methanone
CID 110144251
(5S)-3-benzyl-5-[1-[3-(imidazol-1-ylmethyl)benzoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one
CID 129457134
3-(imidazol-1-ylmethyl)benzoate
CID 7219979
2-[(1S,10S,12R,16S)-6-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]acetic acid
CID 110147562

Frequently Asked Questions

What is the IUPAC name of [(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone (CID 110148038) is [(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone is CC1(C)Oc2ccc(O)cc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)[C@H]3C[C@H]21.
What is the InChIKey of [(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?
The InChIKey is IWHDSEVLVONMSW-OUMDNPPYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-27(2)21-14-22-24(33-25(21)20-13-19(31)6-7-23(20)34-27)8-10-30(22)26(32)18-5-3-4-17(12-18)15-29-11-9-28-16-29/h3-7,9,11-13,16,21-22,24-25,31H,8,10,14-15H2,1-2H3/t21-,22+,24-,25+/m1/s1.
What are the key properties of [(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?
[(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone has a molecular weight of 459.55 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,10R,12S,16R)-4-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 110148038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).