[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

C22H30N4O — CID 124875804

IUPAC[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21
InChIInChI=1S/C22H30N4O/c27-22(20-17-6-3-7-18(17)23-24-20)26-10-4-5-14-11-15-12-16(21(14)26)13-25-9-2-1-8-19(15)25/h11,15-16,19,21H,1-10,12-13H2,(H,23,24)/t15-,16-,19-,21-/m0/s1
InChIKeyDCYPWEXSDWXVGJ-UGJIMAENSA-N
MW366.51 g/mol
LogP2.93
Rot. Bonds1

About [(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 124875804) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is [(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
PubChem CID124875804
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21
InChIInChI=1S/C22H30N4O/c27-22(20-17-6-3-7-18(17)23-24-20)26-10-4-5-14-11-15-12-16(21(14)26)13-25-9-2-1-8-19(15)25/h11,15-16,19,21H,1-10,12-13H2,(H,23,24)/t15-,16-,19-,21-/m0/s1
InChIKeyDCYPWEXSDWXVGJ-UGJIMAENSA-N
XLogP2.93
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone with MolForge

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Related Compounds

[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone
CID 154808873
[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone
CID 171152581
[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 124939393
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone
CID 171157041
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 124903423
[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 154808981
1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 163091874
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The IUPAC name of [(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (CID 124875804) is [(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is O=C(c1n[nH]c2c1CCC2)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21.
What is the InChIKey of [(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The InChIKey is DCYPWEXSDWXVGJ-UGJIMAENSA-N. The full InChI is InChI=1S/C22H30N4O/c27-22(20-17-6-3-7-18(17)23-24-20)26-10-4-5-14-11-15-12-16(21(14)26)13-25-9-2-1-8-19(15)25/h11,15-16,19,21H,1-10,12-13H2,(H,23,24)/t15-,16-,19-,21-/m0/s1.
What are the key properties of [(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 366.51 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 124875804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).