2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol

C24H32N6O — CID 153348863

IUPAC2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCCC1=CC(c2ccc(-c3cn[nH]c3)cc2O)=NN=C(N2CC[C@@H](NC(C)(C)C)C2)C1
InChIInChI=1S/C24H32N6O/c1-5-16-10-21(20-7-6-17(12-22(20)31)18-13-25-26-14-18)28-29-23(11-16)30-9-8-19(15-30)27-24(2,3)4/h6-7,10,12-14,19,27,31H,5,8-9,11,15H2,1-4H3,(H,25,26)/t19-/m1/s1
InChIKeyFWCHBBAOVXWQEJ-LJQANCHMSA-N
MW420.56 g/mol
LogP4.09
Rot. Bonds4

About 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 153348863) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID153348863
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCCC1=CC(c2ccc(-c3cn[nH]c3)cc2O)=NN=C(N2CC[C@@H](NC(C)(C)C)C2)C1
InChIInChI=1S/C24H32N6O/c1-5-16-10-21(20-7-6-17(12-22(20)31)18-13-25-26-14-18)28-29-23(11-16)30-9-8-19(15-30)27-24(2,3)4/h6-7,10,12-14,19,27,31H,5,8-9,11,15H2,1-4H3,(H,25,26)/t19-/m1/s1
InChIKeyFWCHBBAOVXWQEJ-LJQANCHMSA-N
XLogP4.09
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Analyze 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol (CID 153348863) is 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol is CCC1=CC(c2ccc(-c3cn[nH]c3)cc2O)=NN=C(N2CC[C@@H](NC(C)(C)C)C2)C1.
What is the InChIKey of 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is FWCHBBAOVXWQEJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H32N6O/c1-5-16-10-21(20-7-6-17(12-22(20)31)18-13-25-26-14-18)28-29-23(11-16)30-9-8-19(15-30)27-24(2,3)4/h6-7,10,12-14,19,27,31H,5,8-9,11,15H2,1-4H3,(H,25,26)/t19-/m1/s1.
What are the key properties of 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 420.56 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 153348863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).