(1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one

C23H33N5O3 — CID 163337333

IUPAC(1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESCOCCCn1c(C)cc(C(=O)N2[C@@H]3CC[C@H]2Cc2nn(CC4CC4)c(=O)n2C3)c1C
InChIInChI=1S/C23H33N5O3/c1-15-11-20(16(2)25(15)9-4-10-31-3)22(29)28-18-7-8-19(28)14-26-21(12-18)24-27(23(26)30)13-17-5-6-17/h11,17-19H,4-10,12-14H2,1-3H3/t18-,19+/m0/s1
InChIKeyQTGYZJVIJIHSER-RBUKOAKNSA-N
MW427.55 g/mol
LogP2.14
Rot. Bonds7

About (1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one

(1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (PubChem CID 163337333) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one.

Molecular Properties

Compound Name(1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
PubChem CID163337333
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name(1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESCOCCCn1c(C)cc(C(=O)N2[C@@H]3CC[C@H]2Cc2nn(CC4CC4)c(=O)n2C3)c1C
InChIInChI=1S/C23H33N5O3/c1-15-11-20(16(2)25(15)9-4-10-31-3)22(29)28-18-7-8-19(28)14-26-21(12-18)24-27(23(26)30)13-17-5-6-17/h11,17-19H,4-10,12-14H2,1-3H3/t18-,19+/m0/s1
InChIKeyQTGYZJVIJIHSER-RBUKOAKNSA-N
XLogP2.14
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one with MolForge

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Related Compounds

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CID 163337401
(1R,9S)-5-(cyclopropylmethyl)-12-(2-ethylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
CID 171152311
2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
CID 171144918
[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 155881668
(1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
CID 163336319
2-(cyclopropylmethyl)-7-(1,5-dimethylpyrazole-3-carbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 155881559
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 38668899
[4-(2-methoxyethoxy)piperidin-1-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 91918283
2-[1-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-3-yl]-1H-pyrrole-3-carboxamide
CID 91921620
3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42979435
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 30665324
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869420

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The IUPAC name of (1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (CID 163337333) is (1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one.
What is the SMILES notation for (1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The canonical SMILES for (1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is COCCCn1c(C)cc(C(=O)N2[C@@H]3CC[C@H]2Cc2nn(CC4CC4)c(=O)n2C3)c1C.
What is the InChIKey of (1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The InChIKey is QTGYZJVIJIHSER-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-15-11-20(16(2)25(15)9-4-10-31-3)22(29)28-18-7-8-19(28)14-26-21(12-18)24-27(23(26)30)13-17-5-6-17/h11,17-19H,4-10,12-14H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of (1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
(1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one has a molecular weight of 427.55 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(cyclopropylmethyl)-12-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is sourced from PubChem (CID 163337333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).