N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide

C23H33N3O2 — CID 146185741

IUPACN-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)NC(CO)C3(C)CC4CC(C)CC(C4)C3)c2n1
InChIInChI=1S/C23H33N3O2/c1-14-7-17-10-18(8-14)12-23(4,11-17)20(13-27)25-22(28)19-5-6-26-16(3)9-15(2)24-21(19)26/h5-6,9,14,17-18,20,27H,7-8,10-13H2,1-4H3,(H,25,28)
InChIKeyJJLIECBTMKEXQK-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.89
Rot. Bonds4

About N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide

N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 146185741) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID146185741
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC NameN-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)NC(CO)C3(C)CC4CC(C)CC(C4)C3)c2n1
InChIInChI=1S/C23H33N3O2/c1-14-7-17-10-18(8-14)12-23(4,11-17)20(13-27)25-22(28)19-5-6-26-16(3)9-15(2)24-21(19)26/h5-6,9,14,17-18,20,27H,7-8,10-13H2,1-4H3,(H,25,28)
InChIKeyJJLIECBTMKEXQK-UHFFFAOYSA-N
XLogP3.89
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 146185741) is N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is Cc1cc(C)n2ccc(C(=O)NC(CO)C3(C)CC4CC(C)CC(C4)C3)c2n1.
What is the InChIKey of N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is JJLIECBTMKEXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-14-7-17-10-18(8-14)12-23(4,11-17)20(13-27)25-22(28)19-5-6-26-16(3)9-15(2)24-21(19)26/h5-6,9,14,17-18,20,27H,7-8,10-13H2,1-4H3,(H,25,28).
What are the key properties of N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 383.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-hydroxyethyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 146185741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).