[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone

C23H35N5O2 — CID 155881668

IUPAC[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCOCCCn1c(C)cc(C(=O)N2CCCC2CCc2nncn2CC2CC2)c1C
InChIInChI=1S/C23H35N5O2/c1-17-14-21(18(2)27(17)12-5-13-30-3)23(29)28-11-4-6-20(28)9-10-22-25-24-16-26(22)15-19-7-8-19/h14,16,19-20H,4-13,15H2,1-3H3
InChIKeyCCRJIDZROBCIHV-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.38
Rot. Bonds10

About [2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone

[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone (PubChem CID 155881668) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is [2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone
PubChem CID155881668
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCOCCCn1c(C)cc(C(=O)N2CCCC2CCc2nncn2CC2CC2)c1C
InChIInChI=1S/C23H35N5O2/c1-17-14-21(18(2)27(17)12-5-13-30-3)23(29)28-11-4-6-20(28)9-10-22-25-24-16-26(22)15-19-7-8-19/h14,16,19-20H,4-13,15H2,1-3H3
InChIKeyCCRJIDZROBCIHV-UHFFFAOYSA-N
XLogP3.38
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone?
The IUPAC name of [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) is [2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone.
What is the SMILES notation for [2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone?
The canonical SMILES for [2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone is COCCCn1c(C)cc(C(=O)N2CCCC2CCc2nncn2CC2CC2)c1C.
What is the InChIKey of [2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone?
The InChIKey is CCRJIDZROBCIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-17-14-21(18(2)27(17)12-5-13-30-3)23(29)28-11-4-6-20(28)9-10-22-25-24-16-26(22)15-19-7-8-19/h14,16,19-20H,4-13,15H2,1-3H3.
What are the key properties of [2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone?
[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone has a molecular weight of 413.57 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone is sourced from PubChem (CID 155881668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).