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-(1-cyanocyclopropyl)piperidine-1-carboxamide

C20H22ClN5O2 — CID 134411416

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-(1-cyanocyclopropyl)piperidine-1-carboxamide
SMILESCC1(C2CCN(C(=O)NC3(C#N)CC3)CC2)[C@H](O)c2cc(Cl)cc3cnn1c23
InChIInChI=1S/C20H22ClN5O2/c1-19(17(27)15-9-14(21)8-12-10-23-26(19)16(12)15)13-2-6-25(7-3-13)18(28)24-20(11-22)4-5-20/h8-10,13,17,27H,2-7H2,1H3,(H,24,28)/t17-,19?/m1/s1
InChIKeyLVXBCFMXMSKKKB-DUSLRRAJSA-N
MW399.88 g/mol
LogP2.93
Rot. Bonds2

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-(1-cyanocyclopropyl)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-(1-cyanocyclopropyl)piperidine-1-carboxamide (PubChem CID 134411416) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 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-(1-cyanocyclopropyl)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-(1-cyanocyclopropyl)piperidine-1-carboxamide
PubChem CID134411416
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
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-(1-cyanocyclopropyl)piperidine-1-carboxamide
SMILESCC1(C2CCN(C(=O)NC3(C#N)CC3)CC2)[C@H](O)c2cc(Cl)cc3cnn1c23
InChIInChI=1S/C20H22ClN5O2/c1-19(17(27)15-9-14(21)8-12-10-23-26(19)16(12)15)13-2-6-25(7-3-13)18(28)24-20(11-22)4-5-20/h8-10,13,17,27H,2-7H2,1H3,(H,24,28)/t17-,19?/m1/s1
InChIKeyLVXBCFMXMSKKKB-DUSLRRAJSA-N
XLogP2.93
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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-(1-cyanocyclopropyl)piperidine-1-carboxamide with MolForge

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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-(1-cyanocyclopropyl)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-(1-cyanocyclopropyl)piperidine-1-carboxamide (CID 134411416) 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-(1-cyanocyclopropyl)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-(1-cyanocyclopropyl)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-(1-cyanocyclopropyl)piperidine-1-carboxamide is CC1(C2CCN(C(=O)NC3(C#N)CC3)CC2)[C@H](O)c2cc(Cl)cc3cnn1c23.
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-(1-cyanocyclopropyl)piperidine-1-carboxamide?
The InChIKey is LVXBCFMXMSKKKB-DUSLRRAJSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-19(17(27)15-9-14(21)8-12-10-23-26(19)16(12)15)13-2-6-25(7-3-13)18(28)24-20(11-22)4-5-20/h8-10,13,17,27H,2-7H2,1H3,(H,24,28)/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-(1-cyanocyclopropyl)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-(1-cyanocyclopropyl)piperidine-1-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 2.93, 2 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-(1-cyanocyclopropyl)piperidine-1-carboxamide is sourced from PubChem (CID 134411416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).