(1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene

C20H26N2 — CID 101140179

IUPAC(1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
SMILESC[C@H]1C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43
InChIInChI=1S/C20H26N2/c1-14-13-18-7-4-11-22-12-10-19(17(18)22)15-5-2-3-6-16(15)21-20(14,19)9-8-18/h2-3,5-6,14,17,21H,4,7-13H2,1H3/t14-,17-,18+,19+,20+/m0/s1
InChIKeyLWDSCKZIMLANTE-IGGMLHCZSA-N
MW294.44 g/mol
LogP3.78
Rot. Bonds

About (1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene

(1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene (PubChem CID 101140179) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene.

Molecular Properties

Compound Name(1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
PubChem CID101140179
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name(1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
SMILESC[C@H]1C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43
InChIInChI=1S/C20H26N2/c1-14-13-18-7-4-11-22-12-10-19(17(18)22)15-5-2-3-6-16(15)21-20(14,19)9-8-18/h2-3,5-6,14,17,21H,4,7-13H2,1H3/t14-,17-,18+,19+,20+/m0/s1
InChIKeyLWDSCKZIMLANTE-IGGMLHCZSA-N
XLogP3.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene with MolForge

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Related Compounds

methyl (1R,9S,16R,18S,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 162941339
18-(1-methoxyethenyl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 163098338
(1R,4R,12R,13S,16R,18R)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-triene
CID 20843379
(1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol
CID 101287781
methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 137325361
methyl 11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 5150009
methyl (1R,9S,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722865
methyl (9S,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 139291817
methyl (1R,9S,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722867
methyl (1S,9R,10R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 163006826
methyl (1S,9R,10R,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 22216320
2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylic acid
CID 162918222

Frequently Asked Questions

What is the IUPAC name of (1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene?
The IUPAC name of (1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene (CID 101140179) is (1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene.
What is the SMILES notation for (1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene?
The canonical SMILES for (1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene is C[C@H]1C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43.
What is the InChIKey of (1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene?
The InChIKey is LWDSCKZIMLANTE-IGGMLHCZSA-N. The full InChI is InChI=1S/C20H26N2/c1-14-13-18-7-4-11-22-12-10-19(17(18)22)15-5-2-3-6-16(15)21-20(14,19)9-8-18/h2-3,5-6,14,17,21H,4,7-13H2,1H3/t14-,17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene?
(1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene has a molecular weight of 294.44 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene is sourced from PubChem (CID 101140179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).