3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide

C19H28N4O2 — CID 173475628

IUPAC3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide
SMILESC[C@@H]1CC2(O)C[C@H](C)CC(/N=C(/C(=CN)C(N)=O)c3ccc[nH]3)(C1)C2
InChIInChI=1S/C19H28N4O2/c1-12-6-18(7-13(2)9-19(25,8-12)11-18)23-16(14(10-20)17(21)24)15-4-3-5-22-15/h3-5,10,12-13,22,25H,6-9,11,20H2,1-2H3,(H2,21,24)/b14-10?,23-16-/t12-,13+,18?,19?
InChIKeyLGYNFFDKIASVSE-YIHXQRQWSA-N
MW344.46 g/mol
LogP1.85
Rot. Bonds4

About 3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide

3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide (PubChem CID 173475628) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide.

Molecular Properties

Compound Name3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide
PubChem CID173475628
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide
SMILESC[C@@H]1CC2(O)C[C@H](C)CC(/N=C(/C(=CN)C(N)=O)c3ccc[nH]3)(C1)C2
InChIInChI=1S/C19H28N4O2/c1-12-6-18(7-13(2)9-19(25,8-12)11-18)23-16(14(10-20)17(21)24)15-4-3-5-22-15/h3-5,10,12-13,22,25H,6-9,11,20H2,1-2H3,(H2,21,24)/b14-10?,23-16-/t12-,13+,18?,19?
InChIKeyLGYNFFDKIASVSE-YIHXQRQWSA-N
XLogP1.85
TPSA117.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide?
The IUPAC name of 3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide (CID 173475628) is 3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide.
What is the SMILES notation for 3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide?
The canonical SMILES for 3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide is C[C@@H]1CC2(O)C[C@H](C)CC(/N=C(/C(=CN)C(N)=O)c3ccc[nH]3)(C1)C2.
What is the InChIKey of 3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide?
The InChIKey is LGYNFFDKIASVSE-YIHXQRQWSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-12-6-18(7-13(2)9-19(25,8-12)11-18)23-16(14(10-20)17(21)24)15-4-3-5-22-15/h3-5,10,12-13,22,25H,6-9,11,20H2,1-2H3,(H2,21,24)/b14-10?,23-16-/t12-,13+,18?,19?.
What are the key properties of 3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide?
3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide has a molecular weight of 344.46 g/mol, XLogP of 1.85, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[N-[(3S,7R)-5-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-C-(1H-pyrrol-2-yl)carbonimidoyl]prop-2-enamide is sourced from PubChem (CID 173475628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).