11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione

C19H23N5O3 — CID 131672972

IUPAC11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione
SMILESCn1cccc1C(=O)N1CC2Cn3c(nn(CC4CCC4)c(=O)c3=O)C2C1
InChIInChI=1S/C19H23N5O3/c1-21-7-3-6-15(21)17(25)22-9-13-10-23-16(14(13)11-22)20-24(19(27)18(23)26)8-12-4-2-5-12/h3,6-7,12-14H,2,4-5,8-11H2,1H3
InChIKeyNAGGNTROCDAPPG-UHFFFAOYSA-N
MW369.43 g/mol
LogP0.41
Rot. Bonds3

About 11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione

11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione (PubChem CID 131672972) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione.

Molecular Properties

Compound Name11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione
PubChem CID131672972
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione
SMILESCn1cccc1C(=O)N1CC2Cn3c(nn(CC4CCC4)c(=O)c3=O)C2C1
InChIInChI=1S/C19H23N5O3/c1-21-7-3-6-15(21)17(25)22-9-13-10-23-16(14(13)11-22)20-24(19(27)18(23)26)8-12-4-2-5-12/h3,6-7,12-14H,2,4-5,8-11H2,1H3
InChIKeyNAGGNTROCDAPPG-UHFFFAOYSA-N
XLogP0.41
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

11-(cyclobutylmethyl)-4-[(3-fluorophenyl)methyl]-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione;2,2,2-trifluoroacetic acid
CID 155828031
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 122132437
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone
CID 102680206
1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one
CID 133142680
[(7R)-1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 97468515
ethyl 3-[(3S)-1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]propanoate
CID 97240405
[4-(fluoromethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 126791630
[(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 133139984
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 120744886
2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813515
(3-amino-5-methylpiperidin-1-yl)-(1-methylpyrrol-2-yl)methanone
CID 79994014
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 110134847

Frequently Asked Questions

What is the IUPAC name of 11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione?
The IUPAC name of 11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione (CID 131672972) is 11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione.
What is the SMILES notation for 11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione?
The canonical SMILES for 11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione is Cn1cccc1C(=O)N1CC2Cn3c(nn(CC4CCC4)c(=O)c3=O)C2C1.
What is the InChIKey of 11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione?
The InChIKey is NAGGNTROCDAPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-21-7-3-6-15(21)17(25)22-9-13-10-23-16(14(13)11-22)20-24(19(27)18(23)26)8-12-4-2-5-12/h3,6-7,12-14H,2,4-5,8-11H2,1H3.
What are the key properties of 11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione?
11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione has a molecular weight of 369.43 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione is sourced from PubChem (CID 131672972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).