(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

C21H27N5O — CID 171475107

IUPAC(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
SMILESC=C(C)c1ccc(C(C)N2C[C@@H](C)n3nc4c(c3C2=O)CN[C@H](C)C4)cn1
InChIInChI=1S/C21H27N5O/c1-12(2)18-7-6-16(9-23-18)15(5)25-11-14(4)26-20(21(25)27)17-10-22-13(3)8-19(17)24-26/h6-7,9,13-15,22H,1,8,10-11H2,2-5H3/t13-,14-,15?/m1/s1
InChIKeyWWFPAIZFTZYRMK-GRKKQISMSA-N
MW365.48 g/mol
LogP3.12
Rot. Bonds3

About (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

(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 (PubChem CID 171475107) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171475107
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name(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
SMILESC=C(C)c1ccc(C(C)N2C[C@@H](C)n3nc4c(c3C2=O)CN[C@H](C)C4)cn1
InChIInChI=1S/C21H27N5O/c1-12(2)18-7-6-16(9-23-18)15(5)25-11-14(4)26-20(21(25)27)17-10-22-13(3)8-19(17)24-26/h6-7,9,13-15,22H,1,8,10-11H2,2-5H3/t13-,14-,15?/m1/s1
InChIKeyWWFPAIZFTZYRMK-GRKKQISMSA-N
XLogP3.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)c1ccc(C(C)N2C[C@@H](C)n3nc4c(c3C2=O)CN[C@H](C)C4)cn1.
What is the InChIKey of (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?
The InChIKey is WWFPAIZFTZYRMK-GRKKQISMSA-N. The full InChI is InChI=1S/C21H27N5O/c1-12(2)18-7-6-16(9-23-18)15(5)25-11-14(4)26-20(21(25)27)17-10-22-13(3)8-19(17)24-26/h6-7,9,13-15,22H,1,8,10-11H2,2-5H3/t13-,14-,15?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 365.48 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171475107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).