1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea

C21H31N3O2 — CID 175946704

IUPAC1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)c1cc2c(cc1OC)[C@]13CCCCC1[C@H](C2)N(C)CC3
InChIInChI=1S/C21H31N3O2/c1-22-20(25)24(3)18-12-14-11-17-15-7-5-6-8-21(15,9-10-23(17)2)16(14)13-19(18)26-4/h12-13,15,17H,5-11H2,1-4H3,(H,22,25)/t15?,17-,21-/m0/s1
InChIKeyIIWKQXVJRNQHDS-DJYSHGJYSA-N
MW357.50 g/mol
LogP3.16
Rot. Bonds2

About 1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea

1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea (PubChem CID 175946704) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea
PubChem CID175946704
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)c1cc2c(cc1OC)[C@]13CCCCC1[C@H](C2)N(C)CC3
InChIInChI=1S/C21H31N3O2/c1-22-20(25)24(3)18-12-14-11-17-15-7-5-6-8-21(15,9-10-23(17)2)16(14)13-19(18)26-4/h12-13,15,17H,5-11H2,1-4H3,(H,22,25)/t15?,17-,21-/m0/s1
InChIKeyIIWKQXVJRNQHDS-DJYSHGJYSA-N
XLogP3.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea with MolForge

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Related Compounds

1-[(1S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea
CID 169208823
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-N-methylpiperidine-3-carboxamide
CID 175946699
(1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
CID 129195162
N-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]oxane-4-carboxamide
CID 169208808
(1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
CID 137359795
N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide
CID 176819352
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-N,N-dimethylpyrrolidin-3-amine
CID 175946703
4-methoxy-17-methyl-5-(3-methylsulfonylazetidin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 175946701
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 5492872
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]imidazole-4-carboxamide
CID 175946702
(1R,9R,10R)-N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine;oxalic acid
CID 158743909

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea?
The IUPAC name of 1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea (CID 175946704) is 1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea is CNC(=O)N(C)c1cc2c(cc1OC)[C@]13CCCCC1[C@H](C2)N(C)CC3.
What is the InChIKey of 1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea?
The InChIKey is IIWKQXVJRNQHDS-DJYSHGJYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-22-20(25)24(3)18-12-14-11-17-15-7-5-6-8-21(15,9-10-23(17)2)16(14)13-19(18)26-4/h12-13,15,17H,5-11H2,1-4H3,(H,22,25)/t15?,17-,21-/m0/s1.
What are the key properties of 1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea?
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea has a molecular weight of 357.50 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea is sourced from PubChem (CID 175946704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).