(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone

C14H21N3O2 — CID 81096509

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone
SMILESNc1c[nH]c(C(=O)N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C14H21N3O2/c15-11-7-12(16-8-11)13(18)17-6-5-14(19)4-2-1-3-10(14)9-17/h7-8,10,16,19H,1-6,9,15H2
InChIKeyNRQSDTDNLSNDAA-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.36
Rot. Bonds1

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone (PubChem CID 81096509) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone
PubChem CID81096509
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone
SMILESNc1c[nH]c(C(=O)N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C14H21N3O2/c15-11-7-12(16-8-11)13(18)17-6-5-14(19)4-2-1-3-10(14)9-17/h7-8,10,16,19H,1-6,9,15H2
InChIKeyNRQSDTDNLSNDAA-UHFFFAOYSA-N
XLogP1.36
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone (CID 81096509) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone is Nc1c[nH]c(C(=O)N2CCC3(O)CCCCC3C2)c1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone?
The InChIKey is NRQSDTDNLSNDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c15-11-7-12(16-8-11)13(18)17-6-5-14(19)4-2-1-3-10(14)9-17/h7-8,10,16,19H,1-6,9,15H2.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone has a molecular weight of 263.34 g/mol, XLogP of 1.36, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 81096509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).