(1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C22H26N4 — CID 67545479

IUPAC(1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCc1ccc2c(c1)c1c(n2CCc2cnc(C)nc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C22H26N4/c1-14-4-6-19-18(10-14)22-20-7-5-17(25(20)3)11-21(22)26(19)9-8-16-12-23-15(2)24-13-16/h4,6,10,12-13,17,20H,5,7-9,11H2,1-3H3/t17-,20+/m0/s1
InChIKeyKNHHPQJBVQVFRY-FXAWDEMLSA-N
MW346.48 g/mol
LogP3.98
Rot. Bonds3

About (1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

(1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 67545479) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is (1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name(1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID67545479
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name(1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCc1ccc2c(c1)c1c(n2CCc2cnc(C)nc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C22H26N4/c1-14-4-6-19-18(10-14)22-20-7-5-17(25(20)3)11-21(22)26(19)9-8-16-12-23-15(2)24-13-16/h4,6,10,12-13,17,20H,5,7-9,11H2,1-3H3/t17-,20+/m0/s1
InChIKeyKNHHPQJBVQVFRY-FXAWDEMLSA-N
XLogP3.98
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of (1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 67545479) is (1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for (1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for (1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is Cc1ccc2c(c1)c1c(n2CCc2cnc(C)nc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of (1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is KNHHPQJBVQVFRY-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H26N4/c1-14-4-6-19-18(10-14)22-20-7-5-17(25(20)3)11-21(22)26(19)9-8-16-12-23-15(2)24-13-16/h4,6,10,12-13,17,20H,5,7-9,11H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of (1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
(1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 346.48 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 67545479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).