1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea

C21H31N3O2 — CID 122690097

IUPAC1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea
SMILESCOCCNC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C21H31N3O2/c1-24-11-9-21-8-4-3-5-17(21)19(24)13-15-6-7-16(14-18(15)21)23-20(25)22-10-12-26-2/h6-7,14,17,19H,3-5,8-13H2,1-2H3,(H2,22,23,25)/t17-,19+,21+/m0/s1
InChIKeyRCYREOBORCBBRB-FBBABVLZSA-N
MW357.50 g/mol
LogP3.14
Rot. Bonds4

About 1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea

1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea (PubChem CID 122690097) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea
PubChem CID122690097
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea
SMILESCOCCNC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C21H31N3O2/c1-24-11-9-21-8-4-3-5-17(21)19(24)13-15-6-7-16(14-18(15)21)23-20(25)22-10-12-26-2/h6-7,14,17,19H,3-5,8-13H2,1-2H3,(H2,22,23,25)/t17-,19+,21+/m0/s1
InChIKeyRCYREOBORCBBRB-FBBABVLZSA-N
XLogP3.14
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetamide
CID 122690090
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
2-[(1R,9R,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71283379
[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]methanol
CID 68916875
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1S,9R)-4-butoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 21458229
(1R,9R,10S)-17-methyl-4-propan-2-yloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15978502
(17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl) 2-amino-3-methylbutanoate
CID 142456658
(1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88572586
17-methyl-4-prop-2-enoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 23308363
(1R,9R,10S)-4-(deuteriomethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 87317360
(1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 121267590

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea (CID 122690097) is 1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea is COCCNC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea?
The InChIKey is RCYREOBORCBBRB-FBBABVLZSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-24-11-9-21-8-4-3-5-17(21)19(24)13-15-6-7-16(14-18(15)21)23-20(25)22-10-12-26-2/h6-7,14,17,19H,3-5,8-13H2,1-2H3,(H2,22,23,25)/t17-,19+,21+/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea?
1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea has a molecular weight of 357.50 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea is sourced from PubChem (CID 122690097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).