(1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene

C24H31N3 — CID 67543853

IUPAC(1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene
SMILESCc1ccc2c(c1)[C@@H]1C[C@H]3CCC[C@@H]([C@@H]1N2CCc1ccc(C)nc1)N3C
InChIInChI=1S/C24H31N3/c1-16-7-10-22-20(13-16)21-14-19-5-4-6-23(26(19)3)24(21)27(22)12-11-18-9-8-17(2)25-15-18/h7-10,13,15,19,21,23-24H,4-6,11-12,14H2,1-3H3/t19-,21+,23+,24-/m1/s1
InChIKeyMUGGCOHNTJPCMD-BKXMBWNOSA-N
MW361.53 g/mol
LogP4.47
Rot. Bonds3

About (1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene

(1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene (PubChem CID 67543853) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene.

Molecular Properties

Compound Name(1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene
PubChem CID67543853
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name(1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene
SMILESCc1ccc2c(c1)[C@@H]1C[C@H]3CCC[C@@H]([C@@H]1N2CCc1ccc(C)nc1)N3C
InChIInChI=1S/C24H31N3/c1-16-7-10-22-20(13-16)21-14-19-5-4-6-23(26(19)3)24(21)27(22)12-11-18-9-8-17(2)25-15-18/h7-10,13,15,19,21,23-24H,4-6,11-12,14H2,1-3H3/t19-,21+,23+,24-/m1/s1
InChIKeyMUGGCOHNTJPCMD-BKXMBWNOSA-N
XLogP4.47
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene?
The IUPAC name of (1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene (CID 67543853) is (1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene.
What is the SMILES notation for (1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene?
The canonical SMILES for (1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene is Cc1ccc2c(c1)[C@@H]1C[C@H]3CCC[C@@H]([C@@H]1N2CCc1ccc(C)nc1)N3C.
What is the InChIKey of (1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene?
The InChIKey is MUGGCOHNTJPCMD-BKXMBWNOSA-N. The full InChI is InChI=1S/C24H31N3/c1-16-7-10-22-20(13-16)21-14-19-5-4-6-23(26(19)3)24(21)27(22)12-11-18-9-8-17(2)25-15-18/h7-10,13,15,19,21,23-24H,4-6,11-12,14H2,1-3H3/t19-,21+,23+,24-/m1/s1.
What are the key properties of (1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene?
(1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene has a molecular weight of 361.53 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene is sourced from PubChem (CID 67543853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).