cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone

C21H28N2O — CID 129039986

IUPACcyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone
SMILESCc1ccc2c(c1)[C@@]13CCN(C(=O)C4CC4)C[C@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C21H28N2O/c1-14-3-4-16-12-19-18-13-23(20(24)15-5-6-15)10-8-21(18,17(16)11-14)7-9-22(19)2/h3-4,11,15,18-19H,5-10,12-13H2,1-2H3/t18-,19+,21+/m0/s1
InChIKeySIBICDXUHDEZHG-QKNQBKEWSA-N
MW324.47 g/mol
LogP2.75
Rot. Bonds1

About cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone

cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone (PubChem CID 129039986) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone
PubChem CID129039986
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Namecyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone
SMILESCc1ccc2c(c1)[C@@]13CCN(C(=O)C4CC4)C[C@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C21H28N2O/c1-14-3-4-16-12-19-18-13-23(20(24)15-5-6-15)10-8-21(18,17(16)11-14)7-9-22(19)2/h3-4,11,15,18-19H,5-10,12-13H2,1-2H3/t18-,19+,21+/m0/s1
InChIKeySIBICDXUHDEZHG-QKNQBKEWSA-N
XLogP2.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone with MolForge

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Related Compounds

4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3079
(1S,9R,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 5492722
(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 68667066
1-[(1S,9R,10S)-4-methoxy-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanone
CID 118583907
cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 158508875
(1R,9R,10S)-4-(deuteriomethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 87317360
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1R,9R,10S)-4-methoxy-12,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118583905
4,16-dimethyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene
CID 91074705
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
(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
(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 cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone?
The IUPAC name of cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone (CID 129039986) is cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone.
What is the SMILES notation for cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone?
The canonical SMILES for cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone is Cc1ccc2c(c1)[C@@]13CCN(C(=O)C4CC4)C[C@H]1[C@@H](C2)N(C)CC3.
What is the InChIKey of cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone?
The InChIKey is SIBICDXUHDEZHG-QKNQBKEWSA-N. The full InChI is InChI=1S/C21H28N2O/c1-14-3-4-16-12-19-18-13-23(20(24)15-5-6-15)10-8-21(18,17(16)11-14)7-9-22(19)2/h3-4,11,15,18-19H,5-10,12-13H2,1-2H3/t18-,19+,21+/m0/s1.
What are the key properties of cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone?
cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone has a molecular weight of 324.47 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone is sourced from PubChem (CID 129039986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).