tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate

C26H35N5O3 — CID 171475127

IUPACtert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate
SMILESC=C(C)c1ccc(C(C)N2C[C@@H](C)n3nc4c(c3C2=O)CN(C(=O)OC(C)(C)C)[C@H](C)C4)cn1
InChIInChI=1S/C26H35N5O3/c1-15(2)21-10-9-19(12-27-21)18(5)30-13-17(4)31-23(24(30)32)20-14-29(16(3)11-22(20)28-31)25(33)34-26(6,7)8/h9-10,12,16-18H,1,11,13-14H2,2-8H3/t16-,17-,18?/m1/s1
InChIKeyZGSWZCLQHMRSQS-OWZOALSMSA-N
MW465.60 g/mol
LogP4.77
Rot. Bonds3

About tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate

tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate (PubChem CID 171475127) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate
PubChem CID171475127
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Nametert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate
SMILESC=C(C)c1ccc(C(C)N2C[C@@H](C)n3nc4c(c3C2=O)CN(C(=O)OC(C)(C)C)[C@H](C)C4)cn1
InChIInChI=1S/C26H35N5O3/c1-15(2)21-10-9-19(12-27-21)18(5)30-13-17(4)31-23(24(30)32)20-14-29(16(3)11-22(20)28-31)25(33)34-26(6,7)8/h9-10,12,16-18H,1,11,13-14H2,2-8H3/t16-,17-,18?/m1/s1
InChIKeyZGSWZCLQHMRSQS-OWZOALSMSA-N
XLogP4.77
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(6R,11R)-6,11-dimethyl-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 171475107
(6R,11R)-12-[5-chloro-6-(trifluoromethyl)pyridine-2-carbonyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220887
(6R,11R)-12-(4-chloro-3,5-difluorobenzoyl)-4-[(1S)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220979
4-[(1S)-1-[(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile
CID 167220883
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167221131
(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220957
(6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220975
(6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid
CID 167248589
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220976
(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167249031
2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile
CID 167220909
(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248782

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate?
The IUPAC name of tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate (CID 171475127) is tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate.
What is the SMILES notation for tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate?
The canonical SMILES for tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate is C=C(C)c1ccc(C(C)N2C[C@@H](C)n3nc4c(c3C2=O)CN(C(=O)OC(C)(C)C)[C@H](C)C4)cn1.
What is the InChIKey of tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate?
The InChIKey is ZGSWZCLQHMRSQS-OWZOALSMSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-15(2)21-10-9-19(12-27-21)18(5)30-13-17(4)31-23(24(30)32)20-14-29(16(3)11-22(20)28-31)25(33)34-26(6,7)8/h9-10,12,16-18H,1,11,13-14H2,2-8H3/t16-,17-,18?/m1/s1.
What are the key properties of tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate?
tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate has a molecular weight of 465.60 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,11R)-6,11-dimethyl-3-oxo-4-[1-(6-prop-1-en-2-yl-3-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate is sourced from PubChem (CID 171475127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).