[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone

C31H38N8O3 — CID 67981186

IUPAC[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESCC1(C)C(N)CCN1c1ccc2c(c1)c(-c1cn(-c3ccc(C(=O)N4CCOCC4)cc3)nn1)nn2C1CCCCO1
InChIInChI=1S/C31H38N8O3/c1-31(2)27(32)12-13-37(31)23-10-11-26-24(19-23)29(34-39(26)28-5-3-4-16-42-28)25-20-38(35-33-25)22-8-6-21(7-9-22)30(40)36-14-17-41-18-15-36/h6-11,19-20,27-28H,3-5,12-18,32H2,1-2H3
InChIKeyZHQOMXUSFVNLSB-UHFFFAOYSA-N
MW570.70 g/mol
LogP3.77
Rot. Bonds5

About [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone

[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 67981186) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID67981186
Molecular FormulaC31H38N8O3
Molecular Weight570.70 g/mol
Exact Mass570.31
IUPAC Name[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESCC1(C)C(N)CCN1c1ccc2c(c1)c(-c1cn(-c3ccc(C(=O)N4CCOCC4)cc3)nn1)nn2C1CCCCO1
InChIInChI=1S/C31H38N8O3/c1-31(2)27(32)12-13-37(31)23-10-11-26-24(19-23)29(34-39(26)28-5-3-4-16-42-28)25-20-38(35-33-25)22-8-6-21(7-9-22)30(40)36-14-17-41-18-15-36/h6-11,19-20,27-28H,3-5,12-18,32H2,1-2H3
InChIKeyZHQOMXUSFVNLSB-UHFFFAOYSA-N
XLogP3.77
TPSA116.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone (CID 67981186) is [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone is CC1(C)C(N)CCN1c1ccc2c(c1)c(-c1cn(-c3ccc(C(=O)N4CCOCC4)cc3)nn1)nn2C1CCCCO1.
What is the InChIKey of [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is ZHQOMXUSFVNLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3/c1-31(2)27(32)12-13-37(31)23-10-11-26-24(19-23)29(34-39(26)28-5-3-4-16-42-28)25-20-38(35-33-25)22-8-6-21(7-9-22)30(40)36-14-17-41-18-15-36/h6-11,19-20,27-28H,3-5,12-18,32H2,1-2H3.
What are the key properties of [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 570.70 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67981186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).