[(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C36H37N5O4 — CID 167260248

IUPAC[(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC4C[C@@H]2[C@@]43N)cc2nc(-c3cc4cccc(-c5ccc(O)c(CO)c5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H37N5O4/c1-39-33-27(11-22(13-30(33)45-2)35(44)41-17-25-14-24-15-31(41)36(24,25)37)38-34(39)28-12-21-4-3-5-26(32(21)40(28)16-19-6-7-19)20-8-9-29(43)23(10-20)18-42/h3-5,8-13,19,24-25,31,42-43H,6-7,14-18,37H2,1-2H3/t24?,25-,31-,36-/m1/s1
InChIKeyMYKYXBXYNKKEKG-MVYBXQBPSA-N
MW603.72 g/mol
LogP5.04
Rot. Bonds7

About [(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 167260248) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is [(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID167260248
Molecular FormulaC36H37N5O4
Molecular Weight603.72 g/mol
Exact Mass603.28
IUPAC Name[(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC4C[C@@H]2[C@@]43N)cc2nc(-c3cc4cccc(-c5ccc(O)c(CO)c5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H37N5O4/c1-39-33-27(11-22(13-30(33)45-2)35(44)41-17-25-14-24-15-31(41)36(24,25)37)38-34(39)28-12-21-4-3-5-26(32(21)40(28)16-19-6-7-19)20-8-9-29(43)23(10-20)18-42/h3-5,8-13,19,24-25,31,42-43H,6-7,14-18,37H2,1-2H3/t24?,25-,31-,36-/m1/s1
InChIKeyMYKYXBXYNKKEKG-MVYBXQBPSA-N
XLogP5.04
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Related Compounds

[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(3-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167259889
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-7-(2-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 156756163
4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide
CID 170692484
5-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,3-difluoro-1H-indol-2-one
CID 170692523
[(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 174030017
6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one
CID 174030064
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 170692499
[2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone
CID 174030152
2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indole-7-carboxamide
CID 156756160
5-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluoropyridine-2-carboxamide
CID 174030028
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-ethyl-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494053
(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167257509

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 167260248) is [(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC4C[C@@H]2[C@@]43N)cc2nc(-c3cc4cccc(-c5ccc(O)c(CO)c5)c4n3CC3CC3)n(C)c12.
What is the InChIKey of [(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is MYKYXBXYNKKEKG-MVYBXQBPSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-39-33-27(11-22(13-30(33)45-2)35(44)41-17-25-14-24-15-31(41)36(24,25)37)38-34(39)28-12-21-4-3-5-26(32(21)40(28)16-19-6-7-19)20-8-9-29(43)23(10-20)18-42/h3-5,8-13,19,24-25,31,42-43H,6-7,14-18,37H2,1-2H3/t24?,25-,31-,36-/m1/s1.
What are the key properties of [(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 603.72 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 167260248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).