4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide

C19H25ClN4O3 — CID 134411444

IUPAC4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide
SMILESCOCCNC(=O)N1CCC(C2(C)[C@H](O)c3cc(Cl)cc4cnn2c34)CC1
InChIInChI=1S/C19H25ClN4O3/c1-19(13-3-6-23(7-4-13)18(26)21-5-8-27-2)17(25)15-10-14(20)9-12-11-22-24(19)16(12)15/h9-11,13,17,25H,3-8H2,1-2H3,(H,21,26)/t17-,19?/m1/s1
InChIKeyPOWILOAFCGGGEX-DUSLRRAJSA-N
MW392.89 g/mol
LogP2.52
Rot. Bonds4

About 4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide

4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide (PubChem CID 134411444) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide
PubChem CID134411444
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide
SMILESCOCCNC(=O)N1CCC(C2(C)[C@H](O)c3cc(Cl)cc4cnn2c34)CC1
InChIInChI=1S/C19H25ClN4O3/c1-19(13-3-6-23(7-4-13)18(26)21-5-8-27-2)17(25)15-10-14(20)9-12-11-22-24(19)16(12)15/h9-11,13,17,25H,3-8H2,1-2H3,(H,21,26)/t17-,19?/m1/s1
InChIKeyPOWILOAFCGGGEX-DUSLRRAJSA-N
XLogP2.52
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide?
The IUPAC name of 4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide (CID 134411444) is 4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide is COCCNC(=O)N1CCC(C2(C)[C@H](O)c3cc(Cl)cc4cnn2c34)CC1.
What is the InChIKey of 4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide?
The InChIKey is POWILOAFCGGGEX-DUSLRRAJSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-19(13-3-6-23(7-4-13)18(26)21-5-8-27-2)17(25)15-10-14(20)9-12-11-22-24(19)16(12)15/h9-11,13,17,25H,3-8H2,1-2H3,(H,21,26)/t17-,19?/m1/s1.
What are the key properties of 4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide?
4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide has a molecular weight of 392.89 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide is sourced from PubChem (CID 134411444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).