3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol

C25H45N3O2 — CID 123183059

IUPAC3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol
SMILESC=C(Cc1cc(O)n(CCCN(C)C)c1O)CC1(N)CC1(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C25H45N3O2/c1-18(13-19-14-20(29)28(21(19)30)12-10-11-27(8)9)15-25(26)17-24(25,7)16-23(5,6)22(2,3)4/h14,29-30H,1,10-13,15-17,26H2,2-9H3
InChIKeyMQZHARGAIQLRBZ-UHFFFAOYSA-N
MW419.65 g/mol
LogP4.91
Rot. Bonds10

About 3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol

3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol (PubChem CID 123183059) has the molecular formula C25H45N3O2 and a molecular weight of 419.65 g/mol. Its IUPAC name is 3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol
PubChem CID123183059
Molecular FormulaC25H45N3O2
Molecular Weight419.65 g/mol
Exact Mass419.35
IUPAC Name3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol
SMILESC=C(Cc1cc(O)n(CCCN(C)C)c1O)CC1(N)CC1(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C25H45N3O2/c1-18(13-19-14-20(29)28(21(19)30)12-10-11-27(8)9)15-25(26)17-24(25,7)16-23(5,6)22(2,3)4/h14,29-30H,1,10-13,15-17,26H2,2-9H3
InChIKeyMQZHARGAIQLRBZ-UHFFFAOYSA-N
XLogP4.91
TPSA74.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.65
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol?
The IUPAC name of 3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol (CID 123183059) is 3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol?
The canonical SMILES for 3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol is C=C(Cc1cc(O)n(CCCN(C)C)c1O)CC1(N)CC1(C)CC(C)(C)C(C)(C)C.
What is the InChIKey of 3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol?
The InChIKey is MQZHARGAIQLRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N3O2/c1-18(13-19-14-20(29)28(21(19)30)12-10-11-27(8)9)15-25(26)17-24(25,7)16-23(5,6)22(2,3)4/h14,29-30H,1,10-13,15-17,26H2,2-9H3.
What are the key properties of 3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol?
3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol has a molecular weight of 419.65 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-amino-2-methyl-2-(2,2,3,3-tetramethylbutyl)cyclopropyl]methyl]prop-2-enyl]-1-[3-(dimethylamino)propyl]pyrrole-2,5-diol is sourced from PubChem (CID 123183059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).